Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/93507/Gau-42047.inp" -scrdir="/scratch/webmo-1704971/93507/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 42048. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 9-Jan-2024 ****************************************** ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; --------- C8H6N(-1) --------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 2 B6 3 A5 4 D4 0 H 7 B7 2 A6 3 D5 0 H 6 B8 5 A7 4 D6 0 H 5 B9 4 A8 3 D7 0 H 4 B10 3 A9 2 D8 0 H 3 B11 2 A10 7 D9 0 C 1 B12 2 A11 3 D10 0 N 13 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.41998 B2 1.43108 B3 1.38839 B4 1.40249 B5 1.40422 B6 1.43188 B7 1.08802 B8 1.09129 B9 1.0879 B10 1.09146 B11 1.09035 B12 1.39514 B13 1.18055 B14 1.0881 A1 121.34461 A2 122.32464 A3 121.43082 A4 117.46321 A5 115.03614 A6 118.15865 A7 119.51157 A8 121.26353 A9 118.89151 A10 118.20905 A11 124.50771 A12 152.31303 A13 118.51075 D1 180. D2 0. D3 0. D4 0. D5 180. D6 180. D7 180. D8 180. D9 180. D10 180. D11 180. D12 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.419977 3 6 0 1.222218 0.000000 2.164401 4 6 0 1.245964 0.000000 3.552585 5 6 0 0.061943 0.000000 4.304302 6 6 0 -1.152600 0.000000 3.599521 7 6 0 -1.192375 0.000000 2.212766 8 1 0 -2.151053 0.000000 1.698251 9 1 0 -2.094218 0.000000 4.151137 10 1 0 0.083726 0.000000 5.391983 11 1 0 2.210454 0.000000 4.063504 12 1 0 2.162211 0.000000 1.611888 13 6 0 -1.149667 0.000000 -0.790372 14 7 0 -2.118688 0.000000 -1.464682 15 1 0 0.956141 0.000000 -0.519374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419977 0.000000 3 C 2.485648 1.431078 0.000000 4 C 3.764743 2.469908 1.388387 0.000000 5 C 4.304748 2.884990 2.434217 1.402493 0.000000 6 C 3.779556 2.465543 2.774766 2.399024 1.404219 7 C 2.513581 1.431877 2.415077 2.782195 2.438818 8 H 2.740636 2.168978 3.405327 3.870178 3.418896 9 H 4.649482 3.441654 3.865988 3.393388 2.161594 10 H 5.392633 3.972888 3.422492 2.175818 1.087899 11 H 4.625816 3.445917 2.140841 1.091457 2.161963 12 H 2.696913 2.170711 1.090347 2.146115 3.414706 13 C 1.395142 2.491461 3.789000 4.959871 5.236765 14 N 2.575681 3.579119 4.932737 6.041014 6.167360 15 H 1.088097 2.162242 2.696933 4.082260 4.905858 6 7 8 9 10 6 C 0.000000 7 C 1.387325 0.000000 8 H 2.147495 1.088021 0.000000 9 H 1.091294 2.137897 2.453544 0.000000 10 H 2.177480 3.425763 4.317162 2.506619 0.000000 11 H 3.394910 3.873561 4.961569 4.305564 2.507555 12 H 3.865056 3.407976 4.314128 4.956306 4.313840 13 C 4.389894 3.003442 2.682540 5.030973 6.304187 14 N 5.155529 3.792318 3.163098 5.615872 7.201700 15 H 4.627320 3.475732 3.817396 5.578383 5.975387 11 12 13 14 15 11 H 0.000000 12 H 2.452090 0.000000 13 C 5.903433 4.091380 0.000000 14 N 7.021560 5.271753 1.180549 0.000000 15 H 4.751428 2.448854 2.123174 3.216859 0.000000 Stoichiometry C8H6N(1-) Framework group CS[SG(C8H6N)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.034064 1.411026 0.000000 2 6 0 0.000000 0.437863 -0.000000 3 6 0 -1.379740 0.817732 -0.000000 4 6 0 -2.406926 -0.116348 -0.000000 5 6 0 -2.142893 -1.493763 -0.000000 6 6 0 -0.797282 -1.895213 -0.000000 7 6 0 0.239849 -0.973783 0.000000 8 1 0 1.271549 -1.319301 0.000000 9 1 0 -0.553657 -2.958966 0.000000 10 1 0 -2.949899 -2.223328 -0.000000 11 1 0 -3.439991 0.235867 -0.000000 12 1 0 -1.621598 1.880918 -0.000000 13 6 0 2.397543 1.115479 0.000000 14 7 0 3.552699 0.871942 0.000000 15 1 0 0.757008 2.463259 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7324382 1.0117179 0.8335241 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 14 0 S 6 1.00 0.000000000000 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 SP 3 1.00 0.000000000000 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 SP 1 1.00 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 111 symmetry adapted cartesian basis functions of A' symmetry. There are 36 symmetry adapted cartesian basis functions of A" symmetry. There are 111 symmetry adapted basis functions of A' symmetry. There are 36 symmetry adapted basis functions of A" symmetry. 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 359.3342133050 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 147 RedAO= T EigKep= 4.72D-04 NBF= 111 36 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 111 36 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") Virtual (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=90866784. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -363.220059529 A.U. after 15 cycles NFock= 15 Conv=0.75D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") Virtual (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.11811 -10.03450 -10.03328 -10.03267 -10.02604 Alpha occ. eigenvalues -- -10.02012 -10.01859 -10.01435 -9.99088 -0.69190 Alpha occ. eigenvalues -- -0.68111 -0.60114 -0.57925 -0.51727 -0.43940 Alpha occ. eigenvalues -- -0.42708 -0.35640 -0.31606 -0.29949 -0.26340 Alpha occ. eigenvalues -- -0.25676 -0.24343 -0.20516 -0.19518 -0.17452 Alpha occ. eigenvalues -- -0.16022 -0.15925 -0.12316 -0.09788 -0.08981 Alpha occ. eigenvalues -- 0.01632 Alpha virt. eigenvalues -- 0.16317 0.17583 0.21826 0.24056 0.27585 Alpha virt. eigenvalues -- 0.29237 0.29928 0.30568 0.33036 0.33360 Alpha virt. eigenvalues -- 0.35702 0.40595 0.43632 0.45388 0.49015 Alpha virt. eigenvalues -- 0.49432 0.54903 0.58781 0.67215 0.67855 Alpha virt. eigenvalues -- 0.69738 0.70260 0.71888 0.72680 0.73671 Alpha virt. eigenvalues -- 0.74848 0.75441 0.76883 0.77444 0.77815 Alpha virt. eigenvalues -- 0.79340 0.79813 0.80990 0.84514 0.85249 Alpha virt. eigenvalues -- 0.89189 0.90857 0.93779 0.97949 0.98289 Alpha virt. eigenvalues -- 0.99653 1.01644 1.02435 1.04324 1.06091 Alpha virt. eigenvalues -- 1.08330 1.09116 1.10715 1.13748 1.17151 Alpha virt. eigenvalues -- 1.20031 1.22936 1.26154 1.32467 1.33802 Alpha virt. eigenvalues -- 1.37243 1.42405 1.49357 1.49930 1.56399 Alpha virt. eigenvalues -- 1.59390 1.60023 1.62320 1.62415 1.65241 Alpha virt. eigenvalues -- 1.66959 1.68533 1.74479 1.77232 1.82218 Alpha virt. eigenvalues -- 1.89230 1.94806 1.96693 2.02245 2.04855 Alpha virt. eigenvalues -- 2.07114 2.09302 2.14261 2.16529 2.16966 Alpha virt. eigenvalues -- 2.18876 2.20030 2.21303 2.27015 2.30449 Alpha virt. eigenvalues -- 2.33219 2.39495 2.40140 2.44247 2.48469 Alpha virt. eigenvalues -- 2.49785 2.54362 2.60477 2.73963 2.75170 Alpha virt. eigenvalues -- 2.80000 2.83815 2.89072 2.90504 2.93345 Alpha virt. eigenvalues -- 2.98678 3.01840 3.02154 3.15701 3.29977 Alpha virt. eigenvalues -- 3.53586 3.56565 4.23626 4.25266 4.28165 Alpha virt. eigenvalues -- 4.28867 4.38594 4.49257 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-0.00000 142 4ZZ 0.00002 -0.00127 -0.00289 -0.00016 0.00000 143 4XY -0.00015 0.00070 0.00185 0.00481 0.00000 144 4XZ -0.00000 0.00000 -0.00000 0.00000 0.00614 145 4YZ -0.00000 0.00000 0.00000 0.00000 0.00028 146 15 H 1S 0.00000 -0.00027 -0.00055 -0.00008 -0.00000 147 2S 0.00036 -0.00585 -0.00627 -0.00210 -0.00000 121 122 123 124 125 121 3S 0.21588 122 3PX 0.00000 0.16850 123 3PY 0.00000 0.00000 0.10591 124 3PZ 0.00000 0.00000 0.00000 0.10459 125 4XX -0.00163 0.00000 0.00000 0.00000 0.00190 126 4YY -0.00618 0.00000 0.00000 0.00000 -0.00006 127 4ZZ -0.00661 0.00000 0.00000 0.00000 -0.00002 128 4XY -0.00000 0.00000 0.00000 0.00000 0.00000 129 4XZ -0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ -0.00000 0.00000 0.00000 0.00000 0.00000 131 14 N 1S 0.00098 -0.00032 0.00000 -0.00000 -0.00102 132 2S -0.01573 0.00488 -0.00012 0.00000 0.00744 133 2PX 0.02753 -0.02031 -0.00094 0.00000 -0.00815 134 2PY 0.00130 0.00115 0.04151 0.00000 0.00036 135 2PZ 0.00000 0.00000 0.00000 0.03777 -0.00000 136 3S -0.04693 -0.00930 0.00137 -0.00000 0.00981 137 3PX 0.04936 0.01214 -0.00081 0.00000 -0.00636 138 3PY 0.00248 0.00105 0.07666 0.00000 0.00019 139 3PZ 0.00000 0.00000 0.00000 0.06466 -0.00000 140 4XX 0.00608 -0.00910 0.00004 -0.00000 -0.00095 141 4YY -0.00050 0.00395 -0.00023 0.00000 -0.00000 142 4ZZ -0.00070 0.00354 0.00013 -0.00000 -0.00004 143 4XY 0.00013 -0.00002 0.00231 0.00000 -0.00001 144 4XZ 0.00000 -0.00000 -0.00000 0.00221 -0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00010 -0.00000 146 15 H 1S -0.00482 -0.00006 -0.00134 -0.00000 -0.00001 147 2S -0.02219 -0.00238 -0.00580 -0.00000 -0.00034 126 127 128 129 130 126 4YY 0.00127 127 4ZZ 0.00040 0.00135 128 4XY -0.00000 0.00000 0.00143 129 4XZ 0.00000 0.00000 0.00000 0.00291 130 4YZ 0.00000 0.00000 0.00000 -0.00000 0.00013 131 14 N 1S 0.00002 0.00001 -0.00013 -0.00000 -0.00000 132 2S -0.00083 -0.00090 0.00077 0.00000 0.00000 133 2PX -0.00165 -0.00176 0.00036 -0.00000 -0.00000 134 2PY 0.00026 -0.00009 0.00370 -0.00000 0.00000 135 2PZ -0.00000 0.00000 -0.00000 0.00728 0.00031 136 3S -0.00260 -0.00328 0.00043 0.00000 0.00000 137 3PX -0.00283 -0.00362 0.00003 -0.00000 -0.00000 138 3PY -0.00031 -0.00020 0.00254 -0.00000 0.00000 139 3PZ -0.00000 -0.00000 0.00000 0.00511 0.00022 140 4XX -0.00019 -0.00022 0.00003 -0.00000 -0.00000 141 4YY 0.00004 0.00003 0.00004 0.00000 -0.00000 142 4ZZ 0.00003 0.00010 -0.00002 -0.00000 -0.00000 143 4XY 0.00005 -0.00003 0.00039 -0.00000 0.00000 144 4XZ -0.00000 -0.00000 -0.00000 0.00056 0.00003 145 4YZ -0.00000 -0.00000 0.00000 0.00003 -0.00001 146 15 H 1S 0.00003 0.00000 0.00013 0.00000 0.00000 147 2S 0.00053 0.00007 0.00051 -0.00000 0.00000 131 132 133 134 135 131 14 N 1S 2.07385 132 2S -0.03064 0.41828 133 2PX 0.00000 0.00000 0.55609 134 2PY 0.00000 0.00000 -0.00000 0.40866 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.49351 136 3S -0.04342 0.41203 0.00000 0.00000 0.00000 137 3PX 0.00000 0.00000 0.19666 -0.00000 0.00000 138 3PY 0.00000 0.00000 -0.00000 0.13463 0.00000 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.17673 140 4XX -0.00030 -0.01171 0.00000 0.00000 0.00000 141 4YY -0.00051 -0.00808 0.00000 0.00000 0.00000 142 4ZZ -0.00047 -0.00904 0.00000 0.00000 0.00000 143 4XY -0.00000 0.00000 0.00000 0.00000 0.00000 144 4XZ -0.00000 -0.00000 0.00000 0.00000 0.00000 145 4YZ -0.00000 -0.00000 0.00000 0.00000 0.00000 146 15 H 1S -0.00000 0.00000 0.00000 -0.00000 0.00000 147 2S -0.00000 0.00006 0.00022 -0.00021 0.00000 136 137 138 139 140 136 3S 0.69873 137 3PX 0.00000 0.26353 138 3PY 0.00000 -0.00000 0.16525 139 3PZ 0.00000 0.00000 0.00000 0.24111 140 4XX -0.01443 0.00000 0.00000 0.00000 0.00443 141 4YY -0.01160 0.00000 0.00000 0.00000 -0.00020 142 4ZZ -0.01232 0.00000 0.00000 0.00000 -0.00016 143 4XY 0.00000 0.00000 0.00000 0.00000 -0.00000 144 4XZ -0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ -0.00000 0.00000 0.00000 0.00000 0.00000 146 15 H 1S 0.00004 0.00015 -0.00014 0.00000 0.00000 147 2S 0.00073 0.00201 -0.00186 0.00000 0.00002 141 142 143 144 145 141 4YY 0.00109 142 4ZZ 0.00031 0.00102 143 4XY -0.00000 0.00000 0.00208 144 4XZ 0.00000 0.00000 0.00000 0.00186 145 4YZ 0.00000 0.00000 0.00000 -0.00000 0.00009 146 15 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 147 2S -0.00001 -0.00000 -0.00002 0.00000 -0.00000 146 147 146 15 H 1S 0.21519 147 2S 0.12825 0.19858 Gross orbital populations: 1 1 1 C 1S 1.99156 2 2S 0.66714 3 2PX 0.68269 4 2PY 0.70176 5 2PZ 0.75764 6 3S 0.48422 7 3PX 0.23843 8 3PY 0.22168 9 3PZ 0.63666 10 4XX 0.00398 11 4YY 0.01211 12 4ZZ -0.02519 13 4XY 0.01011 14 4XZ 0.00465 15 4YZ 0.00157 16 2 C 1S 1.99196 17 2S 0.71849 18 2PX 0.75662 19 2PY 0.75961 20 2PZ 0.53907 21 3S 0.45652 22 3PX 0.10883 23 3PY 0.04334 24 3PZ 0.37127 25 4XX 0.00196 26 4YY 0.00194 27 4ZZ -0.02447 28 4XY 0.01189 29 4XZ 0.00902 30 4YZ 0.00824 31 3 C 1S 1.99183 32 2S 0.69920 33 2PX 0.74466 34 2PY 0.72512 35 2PZ 0.61409 36 3S 0.52583 37 3PX 0.22695 38 3PY 0.19253 39 3PZ 0.49273 40 4XX 0.00211 41 4YY 0.01270 42 4ZZ -0.02442 43 4XY 0.01068 44 4XZ 0.00548 45 4YZ 0.00191 46 4 C 1S 1.99190 47 2S 0.70788 48 2PX 0.73377 49 2PY 0.76214 50 2PZ 0.57030 51 3S 0.51285 52 3PX 0.20863 53 3PY 0.17855 54 3PZ 0.45349 55 4XX 0.01142 56 4YY 0.00079 57 4ZZ -0.02495 58 4XY 0.01175 59 4XZ 0.00229 60 4YZ 0.00838 61 5 C 1S 1.99179 62 2S 0.69492 63 2PX 0.73036 64 2PY 0.73227 65 2PZ 0.63218 66 3S 0.50154 67 3PX 0.18691 68 3PY 0.18484 69 3PZ 0.51253 70 4XX 0.00615 71 4YY 0.00465 72 4ZZ -0.02430 73 4XY 0.01401 74 4XZ 0.00362 75 4YZ 0.00404 76 6 C 1S 1.99190 77 2S 0.70829 78 2PX 0.76417 79 2PY 0.73341 80 2PZ 0.56776 81 3S 0.51415 82 3PX 0.17342 83 3PY 0.21095 84 3PZ 0.45249 85 4XX 0.00068 86 4YY 0.01261 87 4ZZ -0.02492 88 4XY 0.01072 89 4XZ 0.00869 90 4YZ 0.00188 91 7 C 1S 1.99185 92 2S 0.69911 93 2PX 0.73981 94 2PY 0.73952 95 2PZ 0.60598 96 3S 0.53164 97 3PX 0.20033 98 3PY 0.23712 99 3PZ 0.47657 100 4XX 0.01216 101 4YY 0.00217 102 4ZZ -0.02443 103 4XY 0.01142 104 4XZ 0.00233 105 4YZ 0.00497 106 8 H 1S 0.53413 107 2S 0.36742 108 9 H 1S 0.53902 109 2S 0.39719 110 10 H 1S 0.53764 111 2S 0.41066 112 11 H 1S 0.53927 113 2S 0.40181 114 12 H 1S 0.53798 115 2S 0.40190 116 13 C 1S 1.99236 117 2S 0.73424 118 2PX 0.81906 119 2PY 0.57767 120 2PZ 0.57595 121 3S 0.39537 122 3PX -0.01413 123 3PY 0.31240 124 3PZ 0.35861 125 4XX 0.01095 126 4YY -0.02442 127 4ZZ -0.02896 128 4XY 0.01293 129 4XZ 0.02441 130 4YZ 0.00109 131 14 N 1S 1.99268 132 2S 0.82370 133 2PX 0.89651 134 2PY 0.64366 135 2PZ 0.75429 136 3S 1.04872 137 3PX 0.52815 138 3PY 0.44596 139 3PZ 0.52457 140 4XX -0.01252 141 4YY -0.01835 142 4ZZ -0.02139 143 4XY 0.01197 144 4XZ 0.01072 145 4YZ 0.00049 146 15 H 1S 0.53072 147 2S 0.39940 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.565310 0.489597 -0.066377 0.006953 0.000895 0.007506 2 C 0.489597 4.443544 0.479930 -0.004080 -0.030915 -0.004220 3 C -0.066377 0.479930 5.115852 0.530182 -0.042825 -0.049067 4 C 0.006953 -0.004080 0.530182 4.891155 0.538306 -0.019720 5 C 0.000895 -0.030915 -0.042825 0.538306 4.964029 0.536038 6 C 0.007506 -0.004220 -0.049067 -0.019720 0.536038 4.892844 7 C -0.081032 0.477594 -0.043179 -0.048866 -0.042239 0.521793 8 H -0.016100 -0.036169 0.007906 0.000327 0.004991 -0.056582 9 H -0.000215 0.003349 0.001088 0.005233 -0.052095 0.340806 10 H 0.000008 0.000663 0.005160 -0.049554 0.345702 -0.049098 11 H -0.000208 0.003627 -0.045307 0.339840 -0.051916 0.005307 12 H -0.013763 -0.041908 0.337244 -0.060358 0.005518 0.000320 13 C 0.312992 -0.000134 0.005480 -0.000228 0.000001 0.000481 14 N -0.148229 -0.002132 -0.000066 -0.000000 -0.000000 0.000027 15 H 0.331691 -0.024469 -0.014602 0.000010 0.000013 -0.000238 7 8 9 10 11 12 1 C -0.081032 -0.016100 -0.000215 0.000008 -0.000208 -0.013763 2 C 0.477594 -0.036169 0.003349 0.000663 0.003627 -0.041908 3 C -0.043179 0.007906 0.001088 0.005160 -0.045307 0.337244 4 C -0.048866 0.000327 0.005233 -0.049554 0.339840 -0.060358 5 C -0.042239 0.004991 -0.052095 0.345702 -0.051916 0.005518 6 C 0.521793 -0.056582 0.340806 -0.049098 0.005307 0.000320 7 C 5.148742 0.342532 -0.043387 0.005073 0.000998 0.008286 8 H 0.342532 0.645005 -0.006933 -0.000193 0.000021 -0.000199 9 H -0.043387 -0.006933 0.695159 -0.006553 -0.000261 0.000022 10 H 0.005073 -0.000193 -0.006553 0.703949 -0.006642 -0.000213 11 H 0.000998 0.000021 -0.000261 -0.006642 0.703558 -0.007924 12 H 0.008286 -0.000199 0.000022 -0.000213 -0.007924 0.703646 13 C -0.022439 0.013958 -0.000006 0.000000 0.000001 -0.000024 14 N -0.000800 0.002825 -0.000000 0.000000 -0.000000 -0.000001 15 H 0.007471 0.000159 0.000003 -0.000000 -0.000012 0.009236 13 14 15 1 C 0.312992 -0.148229 0.331691 2 C -0.000134 -0.002132 -0.024469 3 C 0.005480 -0.000066 -0.014602 4 C -0.000228 -0.000000 0.000010 5 C 0.000001 -0.000000 0.000013 6 C 0.000481 0.000027 -0.000238 7 C -0.022439 -0.000800 0.007471 8 H 0.013958 0.002825 0.000159 9 H -0.000006 -0.000000 0.000003 10 H 0.000000 0.000000 -0.000000 11 H 0.000001 -0.000000 -0.000012 12 H -0.000024 -0.000001 0.009236 13 C 4.595775 0.892072 -0.050402 14 N 0.892072 6.884482 0.000982 15 H -0.050402 0.000982 0.670277 Mulliken charges: 1 1 C -0.389027 2 C 0.245722 3 C -0.221419 4 C -0.129200 5 C -0.175504 6 C -0.126195 7 C -0.230547 8 H 0.098452 9 H 0.063790 10 H 0.051698 11 H 0.058918 12 H 0.060119 13 C 0.252470 14 N -0.629159 15 H 0.069882 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.319145 2 C 0.245722 3 C -0.161300 4 C -0.070282 5 C -0.123806 6 C -0.062405 7 C -0.132095 13 C 0.252470 14 N -0.629159 Electronic spatial extent (au): = 1326.7187 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.0331 Y= -1.4261 Z= -0.0000 Tot= 6.1994 Quadrupole moment (field-independent basis, Debye-Ang): XX= -90.5264 YY= -57.7655 ZZ= -58.2546 XY= -9.9821 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.6776 YY= 11.0833 ZZ= 10.5942 XY= -9.9821 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -115.9666 YYY= -0.2489 ZZZ= 0.0000 XYY= -3.4253 XXY= -23.8137 XXZ= -0.0000 XZZ= 2.3595 YZZ= 0.1152 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1761.6290 YYYY= -545.3383 ZZZZ= -61.0474 XXXY= -300.7605 XXXZ= -0.0000 YYYX= -200.5699 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -329.4700 XXZZ= -236.5667 YYZZ= -111.2250 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -69.1503 N-N= 3.593342133050D+02 E-N=-1.571891576119D+03 KE= 3.597671318986D+02 Symmetry A' KE= 3.483681377009D+02 Symmetry A" KE= 1.139899419767D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.118105 21.962849 2 O -10.034499 15.880839 3 O -10.033279 15.882934 4 O -10.032673 15.880830 5 O -10.026044 15.878346 6 O -10.020120 15.880987 7 O -10.018593 15.880918 8 O -10.014354 15.880846 9 O -9.990883 15.880752 10 O -0.691896 1.983119 11 O -0.681110 1.685804 12 O -0.601141 1.593291 13 O -0.579255 1.577330 14 O -0.517270 1.613224 15 O -0.439400 1.401620 16 O -0.427082 1.493247 17 O -0.356397 1.053830 18 O -0.316062 1.384461 19 O -0.299485 1.254357 20 O -0.263399 1.373908 21 O -0.256758 1.231164 22 O -0.243433 1.338686 23 O -0.205157 0.919219 24 O -0.195182 1.463538 25 O -0.174517 1.455757 26 O -0.160220 1.855099 27 O -0.159251 1.180872 28 O -0.123161 1.416333 29 O -0.097883 1.180339 30 O -0.089811 1.109445 31 O 0.016322 1.309622 32 V 0.163166 1.328581 33 V 0.175831 1.446349 34 V 0.218261 1.370643 35 V 0.240561 1.085891 36 V 0.275853 1.000039 37 V 0.292369 1.666980 38 V 0.299275 1.100710 39 V 0.305683 1.141873 40 V 0.330364 1.150294 41 V 0.333595 1.151224 42 V 0.357016 1.755021 43 V 0.405951 1.783615 44 V 0.436325 1.711309 45 V 0.453879 1.447635 46 V 0.490146 1.528709 47 V 0.494315 1.619440 48 V 0.549028 1.713755 49 V 0.587814 2.283417 50 V 0.672147 2.067797 51 V 0.678550 2.007398 52 V 0.697377 2.626880 53 V 0.702601 1.974816 54 V 0.718878 2.020405 55 V 0.726800 2.118058 56 V 0.736713 1.824435 57 V 0.748481 2.059490 58 V 0.754414 2.249529 59 V 0.768835 2.253822 60 V 0.774439 2.081018 61 V 0.778146 2.113023 62 V 0.793401 2.132726 63 V 0.798128 1.911215 64 V 0.809901 2.198498 65 V 0.845141 2.226533 66 V 0.852486 1.842640 67 V 0.891891 2.253293 68 V 0.908572 2.409475 69 V 0.937786 2.237322 70 V 0.979491 2.940031 71 V 0.982892 2.753281 72 V 0.996535 2.683467 73 V 1.016441 2.578216 74 V 1.024346 2.661800 75 V 1.043238 2.685269 76 V 1.060913 2.646858 77 V 1.083298 2.408863 78 V 1.091164 2.664890 79 V 1.107147 2.477503 80 V 1.137476 2.886301 81 V 1.171514 2.493193 82 V 1.200313 2.969228 83 V 1.229361 2.124805 84 V 1.261542 2.464616 85 V 1.324668 2.375106 86 V 1.338017 2.587593 87 V 1.372427 2.755428 88 V 1.424055 2.391548 89 V 1.493574 2.464125 90 V 1.499302 2.555167 91 V 1.563992 2.508110 92 V 1.593896 2.586234 93 V 1.600234 2.563808 94 V 1.623203 2.628741 95 V 1.624153 2.598782 96 V 1.652406 2.665744 97 V 1.669594 2.688939 98 V 1.685326 2.695429 99 V 1.744786 2.648924 100 V 1.772319 2.728843 101 V 1.822175 2.793134 102 V 1.892296 3.007905 103 V 1.948061 3.015153 104 V 1.966933 3.213792 105 V 2.022455 3.191293 106 V 2.048549 3.077509 107 V 2.071138 3.005688 108 V 2.093019 3.342152 109 V 2.142614 3.477781 110 V 2.165288 3.208751 111 V 2.169661 3.529821 112 V 2.188763 3.123458 113 V 2.200300 3.607952 114 V 2.213032 3.226837 115 V 2.270153 3.503955 116 V 2.304489 3.324097 117 V 2.332190 3.550599 118 V 2.394947 3.691622 119 V 2.401396 3.440678 120 V 2.442472 3.520183 121 V 2.484689 3.571729 122 V 2.497849 3.887495 123 V 2.543622 3.740833 124 V 2.604768 3.689492 125 V 2.739629 4.031796 126 V 2.751700 4.179877 127 V 2.799997 3.905657 128 V 2.838151 4.288632 129 V 2.890725 4.380950 130 V 2.905038 4.527597 131 V 2.933455 4.548435 132 V 2.986777 4.630993 133 V 3.018404 4.550820 134 V 3.021541 4.169128 135 V 3.157006 4.760697 136 V 3.299765 5.086848 137 V 3.535860 6.246936 138 V 3.565647 5.234399 139 V 4.236259 10.198573 140 V 4.252665 10.218632 141 V 4.281649 10.191064 142 V 4.288668 10.245004 143 V 4.385942 10.295558 144 V 4.492570 10.124625 145 V 4.535540 10.217555 146 V 4.745076 10.327083 147 V 4.930394 10.350638 Total kinetic energy from orbitals= 3.597671318986D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: C8H6N(-1) Storage needed: 65664 in NPA, 87117 in NBO ( 104856355 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99892 -9.85193 2 C 1 S Val( 2S) 0.93465 0.04453 3 C 1 S Ryd( 3S) 0.00082 1.70743 4 C 1 S Ryd( 4S) 0.00003 3.80268 5 C 1 px Val( 2p) 1.05842 0.14710 6 C 1 px Ryd( 3p) 0.00288 1.00276 7 C 1 py Val( 2p) 1.16658 0.13448 8 C 1 py Ryd( 3p) 0.00202 1.18765 9 C 1 pz Val( 2p) 1.39813 0.07032 10 C 1 pz Ryd( 3p) 0.00345 0.82041 11 C 1 dxy Ryd( 3d) 0.00057 2.56543 12 C 1 dxz Ryd( 3d) 0.00036 2.15299 13 C 1 dyz Ryd( 3d) 0.00021 2.00622 14 C 1 dx2y2 Ryd( 3d) 0.00081 2.65561 15 C 1 dz2 Ryd( 3d) 0.00048 2.52673 16 C 2 S Cor( 1S) 1.99903 -9.87868 17 C 2 S Val( 2S) 0.87652 0.04755 18 C 2 S Ryd( 3S) 0.00043 1.29023 19 C 2 S Ryd( 4S) 0.00005 4.29407 20 C 2 px Val( 2p) 1.08457 0.12989 21 C 2 px Ryd( 3p) 0.00583 1.31972 22 C 2 py Val( 2p) 1.09358 0.12800 23 C 2 py Ryd( 3p) 0.00619 1.31449 24 C 2 pz Val( 2p) 0.95781 0.08326 25 C 2 pz Ryd( 3p) 0.00024 0.86381 26 C 2 dxy Ryd( 3d) 0.00060 2.62464 27 C 2 dxz Ryd( 3d) 0.00094 2.09035 28 C 2 dyz Ryd( 3d) 0.00083 2.09502 29 C 2 dx2y2 Ryd( 3d) 0.00073 2.68683 30 C 2 dz2 Ryd( 3d) 0.00035 2.51068 31 C 3 S Cor( 1S) 1.99906 -9.87166 32 C 3 S Val( 2S) 0.94179 0.00742 33 C 3 S Ryd( 3S) 0.00054 1.35081 34 C 3 S Ryd( 4S) 0.00005 4.21644 35 C 3 px Val( 2p) 1.05954 0.13406 36 C 3 px Ryd( 3p) 0.00372 0.91002 37 C 3 py Val( 2p) 1.16748 0.11289 38 C 3 py Ryd( 3p) 0.00449 1.29966 39 C 3 pz Val( 2p) 1.10337 0.05906 40 C 3 pz Ryd( 3p) 0.00144 0.78609 41 C 3 dxy Ryd( 3d) 0.00065 2.58637 42 C 3 dxz Ryd( 3d) 0.00046 2.10808 43 C 3 dyz Ryd( 3d) 0.00028 1.97554 44 C 3 dx2y2 Ryd( 3d) 0.00087 2.54596 45 C 3 dz2 Ryd( 3d) 0.00043 2.46361 46 C 4 S Cor( 1S) 1.99909 -9.88542 47 C 4 S Val( 2S) 0.95024 -0.00585 48 C 4 S Ryd( 3S) 0.00056 1.42845 49 C 4 S Ryd( 4S) 0.00004 4.09804 50 C 4 px Val( 2p) 1.16706 0.10609 51 C 4 px Ryd( 3p) 0.00487 1.22246 52 C 4 py Val( 2p) 1.08701 0.11983 53 C 4 py Ryd( 3p) 0.00444 0.89405 54 C 4 pz Val( 2p) 1.02544 0.05453 55 C 4 pz Ryd( 3p) 0.00074 0.77112 56 C 4 dxy Ryd( 3d) 0.00070 2.54818 57 C 4 dxz Ryd( 3d) 0.00030 1.97167 58 C 4 dyz Ryd( 3d) 0.00081 2.09237 59 C 4 dx2y2 Ryd( 3d) 0.00078 2.53646 60 C 4 dz2 Ryd( 3d) 0.00043 2.43592 61 C 5 S Cor( 1S) 1.99908 -9.87495 62 C 5 S Val( 2S) 0.94667 -0.00137 63 C 5 S Ryd( 3S) 0.00046 1.42513 64 C 5 S Ryd( 4S) 0.00003 4.10101 65 C 5 px Val( 2p) 1.12291 0.11587 66 C 5 px Ryd( 3p) 0.00452 1.07529 67 C 5 py Val( 2p) 1.11033 0.11729 68 C 5 py Ryd( 3p) 0.00455 1.03061 69 C 5 pz Val( 2p) 1.15051 0.05404 70 C 5 pz Ryd( 3p) 0.00266 0.77502 71 C 5 dxy Ryd( 3d) 0.00084 2.51231 72 C 5 dxz Ryd( 3d) 0.00034 2.02999 73 C 5 dyz Ryd( 3d) 0.00037 2.04378 74 C 5 dx2y2 Ryd( 3d) 0.00060 2.55939 75 C 5 dz2 Ryd( 3d) 0.00043 2.44453 76 C 6 S Cor( 1S) 1.99910 -9.88392 77 C 6 S Val( 2S) 0.95143 -0.00424 78 C 6 S Ryd( 3S) 0.00055 1.44299 79 C 6 S Ryd( 4S) 0.00004 4.08894 80 C 6 px Val( 2p) 1.08082 0.12370 81 C 6 px Ryd( 3p) 0.00439 0.87566 82 C 6 py Val( 2p) 1.17365 0.10730 83 C 6 py Ryd( 3p) 0.00500 1.24968 84 C 6 pz Val( 2p) 1.02096 0.05672 85 C 6 pz Ryd( 3p) 0.00072 0.77422 86 C 6 dxy Ryd( 3d) 0.00063 2.55048 87 C 6 dxz Ryd( 3d) 0.00084 2.10415 88 C 6 dyz Ryd( 3d) 0.00027 1.96390 89 C 6 dx2y2 Ryd( 3d) 0.00086 2.53915 90 C 6 dz2 Ryd( 3d) 0.00043 2.43409 91 C 7 S Cor( 1S) 1.99906 -9.86704 92 C 7 S Val( 2S) 0.94501 0.01240 93 C 7 S Ryd( 3S) 0.00062 1.32667 94 C 7 S Ryd( 4S) 0.00005 4.25802 95 C 7 px Val( 2p) 1.17582 0.11807 96 C 7 px Ryd( 3p) 0.00407 1.30416 97 C 7 py Val( 2p) 1.06321 0.13899 98 C 7 py Ryd( 3p) 0.00383 0.95442 99 C 7 pz Val( 2p) 1.08435 0.06473 100 C 7 pz Ryd( 3p) 0.00138 0.79780 101 C 7 dxy Ryd( 3d) 0.00070 2.58970 102 C 7 dxz Ryd( 3d) 0.00034 1.98940 103 C 7 dyz Ryd( 3d) 0.00041 2.10419 104 C 7 dx2y2 Ryd( 3d) 0.00080 2.55690 105 C 7 dz2 Ryd( 3d) 0.00043 2.47069 106 H 8 S Val( 1S) 0.77465 0.25269 107 H 8 S Ryd( 2S) 0.00142 0.77688 108 H 9 S Val( 1S) 0.79486 0.21864 109 H 9 S Ryd( 2S) 0.00116 0.70768 110 H 10 S Val( 1S) 0.79806 0.21861 111 H 10 S Ryd( 2S) 0.00102 0.69955 112 H 11 S Val( 1S) 0.79704 0.21362 113 H 11 S Ryd( 2S) 0.00119 0.70342 114 H 12 S Val( 1S) 0.79602 0.22684 115 H 12 S Ryd( 2S) 0.00143 0.72838 116 C 13 S Cor( 1S) 1.99944 -9.88363 117 C 13 S Val( 2S) 0.84308 0.07921 118 C 13 S Ryd( 3S) 0.00722 1.33930 119 C 13 S Ryd( 4S) 0.00022 3.79048 120 C 13 px Val( 2p) 1.01051 0.26511 121 C 13 px Ryd( 3p) 0.01940 0.97870 122 C 13 py Val( 2p) 0.91491 0.11711 123 C 13 py Ryd( 3p) 0.00443 0.86409 124 C 13 pz Val( 2p) 0.93444 0.11237 125 C 13 pz Ryd( 3p) 0.00023 0.79561 126 C 13 dxy Ryd( 3d) 0.00070 2.69843 127 C 13 dxz Ryd( 3d) 0.00189 2.56908 128 C 13 dyz Ryd( 3d) 0.00009 1.97597 129 C 13 dx2y2 Ryd( 3d) 0.00049 3.04891 130 C 13 dz2 Ryd( 3d) 0.00018 2.36476 131 N 14 S Cor( 1S) 1.99965 -13.86797 132 N 14 S Val( 2S) 1.58690 -0.36853 133 N 14 S Ryd( 3S) 0.00468 2.04130 134 N 14 S Ryd( 4S) 0.00001 4.06094 135 N 14 px Val( 2p) 1.50585 0.01998 136 N 14 px Ryd( 3p) 0.00226 1.03457 137 N 14 py Val( 2p) 1.11052 0.05354 138 N 14 py Ryd( 3p) 0.00043 1.01102 139 N 14 pz Val( 2p) 1.29961 0.04822 140 N 14 pz Ryd( 3p) 0.00170 0.98558 141 N 14 dxy Ryd( 3d) 0.00366 2.19041 142 N 14 dxz Ryd( 3d) 0.00391 2.05651 143 N 14 dyz Ryd( 3d) 0.00018 1.95497 144 N 14 dx2y2 Ryd( 3d) 0.00361 2.48575 145 N 14 dz2 Ryd( 3d) 0.00123 2.15629 146 H 15 S Val( 1S) 0.78380 0.24610 147 H 15 S Ryd( 2S) 0.00115 0.77004 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.56833 1.99892 4.55779 0.01162 6.56833 C 2 -0.02770 1.99903 4.01248 0.01619 6.02770 C 3 -0.28416 1.99906 4.27217 0.01292 6.28416 C 4 -0.24251 1.99909 4.22974 0.01367 6.24251 C 5 -0.34431 1.99908 4.33043 0.01479 6.34431 C 6 -0.23969 1.99910 4.22686 0.01373 6.23969 C 7 -0.28009 1.99906 4.26839 0.01264 6.28009 H 8 0.22393 0.00000 0.77465 0.00142 0.77607 H 9 0.20398 0.00000 0.79486 0.00116 0.79602 H 10 0.20092 0.00000 0.79806 0.00102 0.79908 H 11 0.20177 0.00000 0.79704 0.00119 0.79823 H 12 0.20255 0.00000 0.79602 0.00143 0.79745 C 13 0.26279 1.99944 3.70293 0.03484 5.73721 N 14 -0.52420 1.99965 5.50289 0.02166 7.52420 H 15 0.21505 0.00000 0.78380 0.00115 0.78495 ======================================================================= * Total * -1.00000 17.99243 43.84813 0.15944 62.00000 Natural Population -------------------------------------------------------- Core 17.99243 ( 99.9580% of 18) Valence 43.84813 ( 99.6548% of 44) Natural Minimal Basis 61.84056 ( 99.7428% of 62) Natural Rydberg Basis 0.15944 ( 0.2572% of 62) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.93)2p( 3.62)3p( 0.01) C 2 [core]2S( 0.88)2p( 3.14)3p( 0.01) C 3 [core]2S( 0.94)2p( 3.33)3p( 0.01) C 4 [core]2S( 0.95)2p( 3.28)3p( 0.01) C 5 [core]2S( 0.95)2p( 3.38)3p( 0.01) C 6 [core]2S( 0.95)2p( 3.28)3p( 0.01) C 7 [core]2S( 0.95)2p( 3.32)3p( 0.01) H 8 1S( 0.77) H 9 1S( 0.79) H 10 1S( 0.80) H 11 1S( 0.80) H 12 1S( 0.80) C 13 [core]2S( 0.84)2p( 2.86)3S( 0.01)3p( 0.02) N 14 [core]2S( 1.59)2p( 3.92)3d( 0.01) H 15 1S( 0.78) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 58.36271 3.63729 9 17 0 5 4 4 0.51 2(2) 1.90 58.36271 3.63729 9 17 0 5 4 4 0.51 3(1) 1.80 58.36271 3.63729 9 17 0 5 4 4 0.51 4(2) 1.80 58.36271 3.63729 9 17 0 5 4 4 0.51 5(1) 1.70 59.98321 2.01679 9 20 0 2 1 4 0.51 6(2) 1.70 60.10957 1.89043 9 20 0 2 1 4 0.39 7(3) 1.70 60.00695 1.99305 9 20 0 2 1 4 0.50 8(4) 1.70 59.98321 2.01679 9 20 0 2 1 4 0.51 9(5) 1.70 60.10957 1.89043 9 20 0 2 1 4 0.39 10(1) 1.60 60.10957 1.89043 9 20 0 2 1 4 0.39 11(2) 1.60 60.00695 1.99305 9 20 0 2 1 4 0.50 12(3) 1.60 59.98321 2.01679 9 20 0 2 1 4 0.51 13(4) 1.60 60.10957 1.89043 9 20 0 2 1 4 0.39 14(1) 1.50 60.10957 1.89043 9 20 0 2 1 4 0.39 15(2) 1.50 60.00695 1.99305 9 20 0 2 1 4 0.50 16(3) 1.50 59.98321 2.01679 9 20 0 2 1 4 0.51 17(4) 1.50 60.10957 1.89043 9 20 0 2 1 4 0.39 18(1) 1.70 60.10957 1.89043 9 20 0 2 1 4 0.39 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 -------------------------------------------------------- Core 17.99245 ( 99.958% of 18) Valence Lewis 42.11713 ( 95.721% of 44) ================== ============================ Total Lewis 60.10957 ( 96.951% of 62) ----------------------------------------------------- Valence non-Lewis 1.78183 ( 2.874% of 62) Rydberg non-Lewis 0.10860 ( 0.175% of 62) ================== ============================ Total non-Lewis 1.89043 ( 3.049% of 62) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96971) BD ( 1) C 1 - C 2 ( 48.56%) 0.6969* C 1 s( 37.19%)p 1.69( 62.77%)d 0.00( 0.03%) -0.0002 0.6098 -0.0075 0.0002 -0.5652 -0.0165 -0.5549 -0.0086 0.0000 0.0000 0.0140 0.0000 0.0000 -0.0024 -0.0115 ( 51.44%) 0.7172* C 2 s( 35.41%)p 1.82( 64.57%)d 0.00( 0.03%) 0.0001 0.5950 -0.0044 -0.0003 0.5951 -0.0048 0.5398 0.0046 0.0000 0.0000 0.0137 0.0000 0.0000 0.0011 -0.0100 2. (1.78684) BD ( 2) C 1 - C 2 ( 68.16%) 0.8256* C 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0168 0.0000 0.0017 -0.0125 0.0000 0.0000 ( 31.84%) 0.5643* C 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0023 0.0000 0.0209 0.0193 0.0000 0.0000 3. (1.98355) BD ( 1) C 1 - C 13 ( 49.66%) 0.7047* C 1 s( 32.94%)p 2.03( 67.01%)d 0.00( 0.05%) -0.0002 0.5739 -0.0059 0.0014 0.7976 0.0191 -0.1825 0.0130 0.0000 0.0000 -0.0097 0.0000 0.0000 0.0155 -0.0136 ( 50.34%) 0.7095* C 13 s( 54.24%)p 0.84( 45.73%)d 0.00( 0.03%) -0.0000 0.7354 0.0404 0.0029 -0.6616 0.0017 0.1396 0.0109 0.0000 0.0000 -0.0054 0.0000 0.0000 0.0134 -0.0093 4. (1.96626) BD ( 1) C 1 - H 15 ( 60.62%) 0.7786* C 1 s( 29.83%)p 2.35( 70.13%)d 0.00( 0.05%) -0.0006 0.5461 0.0092 -0.0017 -0.2076 0.0074 0.8112 0.0094 0.0000 0.0000 -0.0068 0.0000 0.0000 -0.0158 -0.0125 ( 39.38%) 0.6275* H 15 s(100.00%) 1.0000 0.0021 5. (1.97329) BD ( 1) C 2 - C 3 ( 50.84%) 0.7130* C 2 s( 32.24%)p 2.10( 67.72%)d 0.00( 0.04%) -0.0002 0.5678 0.0012 -0.0001 -0.7866 0.0051 0.2412 0.0175 0.0000 0.0000 -0.0076 0.0000 0.0000 0.0138 -0.0114 ( 49.16%) 0.7011* C 3 s( 35.11%)p 1.85( 64.85%)d 0.00( 0.04%) 0.0000 0.5925 -0.0008 0.0030 0.7793 0.0133 -0.2021 0.0160 0.0000 0.0000 -0.0091 0.0000 0.0000 0.0135 -0.0120 6. (1.97229) BD ( 1) C 2 - C 7 ( 51.04%) 0.7144* C 2 s( 32.29%)p 2.10( 67.67%)d 0.00( 0.04%) -0.0002 0.5683 0.0018 0.0006 0.1631 0.0180 -0.8061 0.0032 0.0000 0.0000 -0.0041 0.0000 0.0000 -0.0151 -0.0113 ( 48.96%) 0.6997* C 7 s( 34.52%)p 1.90( 65.43%)d 0.00( 0.04%) 0.0000 0.5875 -0.0016 0.0030 -0.1247 0.0171 0.7990 0.0112 0.0000 0.0000 -0.0067 0.0000 0.0000 -0.0153 -0.0122 7. (1.98061) BD ( 1) C 3 - C 4 ( 49.65%) 0.7046* C 3 s( 36.43%)p 1.74( 63.54%)d 0.00( 0.04%) -0.0000 0.6034 -0.0125 -0.0002 -0.5954 -0.0363 -0.5287 0.0079 0.0000 0.0000 0.0161 0.0000 0.0000 -0.0003 -0.0107 ( 50.35%) 0.7096* C 4 s( 36.31%)p 1.75( 63.65%)d 0.00( 0.04%) -0.0001 0.6025 -0.0073 0.0010 0.5808 -0.0069 0.5460 0.0334 0.0000 0.0000 0.0155 0.0000 0.0000 0.0032 -0.0115 8. (1.77633) BD ( 2) C 3 - C 4 ( 52.74%) 0.7262* C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0118 0.0000 -0.0087 -0.0166 0.0000 0.0000 ( 47.26%) 0.6874* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0185 0.0000 0.0178 0.0103 0.0000 0.0000 9. (1.98310) BD ( 1) C 3 - H 12 ( 60.27%) 0.7764* C 3 s( 28.43%)p 2.52( 71.52%)d 0.00( 0.06%) -0.0004 0.5330 0.0111 -0.0023 -0.1915 0.0001 0.8237 -0.0077 0.0000 0.0000 -0.0089 0.0000 0.0000 -0.0181 -0.0125 ( 39.73%) 0.6303* H 12 s(100.00%) 1.0000 0.0019 10. (1.97923) BD ( 1) C 4 - C 5 ( 50.34%) 0.7095* C 4 s( 35.69%)p 1.80( 64.27%)d 0.00( 0.04%) -0.0000 0.5974 -0.0067 0.0007 0.1249 -0.0261 -0.7912 -0.0219 0.0000 0.0000 -0.0065 0.0000 0.0000 -0.0141 -0.0111 ( 49.66%) 0.7047* C 5 s( 35.07%)p 1.85( 64.89%)d 0.00( 0.04%) -0.0000 0.5922 -0.0072 0.0005 -0.1877 -0.0349 0.7824 0.0152 0.0000 0.0000 -0.0044 0.0000 0.0000 -0.0155 -0.0115 11. (1.98318) BD ( 1) C 4 - H 11 ( 60.22%) 0.7760* C 4 s( 27.96%)p 2.57( 71.98%)d 0.00( 0.06%) 0.0003 -0.5287 -0.0120 0.0016 0.8035 -0.0125 -0.2719 0.0045 0.0000 0.0000 0.0128 0.0000 0.0000 -0.0163 0.0126 ( 39.78%) 0.6307* H 11 s(100.00%) -1.0000 -0.0013 12. (1.97955) BD ( 1) C 5 - C 6 ( 49.77%) 0.7055* C 5 s( 35.09%)p 1.85( 64.87%)d 0.00( 0.04%) -0.0001 0.5923 -0.0067 0.0007 0.7597 0.0112 -0.2649 -0.0362 0.0000 0.0000 -0.0073 0.0000 0.0000 0.0143 -0.0115 ( 50.23%) 0.7087* C 6 s( 35.57%)p 1.81( 64.39%)d 0.00( 0.04%) -0.0000 0.5964 -0.0070 0.0006 -0.7749 -0.0246 0.2055 -0.0237 0.0000 0.0000 -0.0092 0.0000 0.0000 0.0127 -0.0112 13. (1.98489) BD ( 1) C 5 - H 10 ( 60.18%) 0.7757* C 5 s( 29.79%)p 2.35( 70.15%)d 0.00( 0.05%) -0.0003 0.5457 0.0111 -0.0010 -0.6212 0.0055 -0.5618 0.0046 0.0000 0.0000 0.0196 0.0000 0.0000 0.0020 -0.0122 ( 39.82%) 0.6311* H 10 s(100.00%) 1.0000 0.0010 14. (1.98079) BD ( 1) C 6 - C 7 ( 50.42%) 0.7100* C 6 s( 36.41%)p 1.75( 63.55%)d 0.00( 0.04%) -0.0001 0.6034 -0.0071 0.0011 0.6020 0.0324 0.5215 -0.0105 0.0000 0.0000 0.0158 0.0000 0.0000 -0.0000 -0.0114 ( 49.58%) 0.7042* C 7 s( 36.29%)p 1.75( 63.67%)d 0.00( 0.04%) -0.0000 0.6023 -0.0132 -0.0001 -0.5911 0.0046 -0.5347 -0.0371 0.0000 0.0000 0.0158 0.0000 0.0000 0.0041 -0.0106 15. (1.77193) BD ( 2) C 6 - C 7 ( 47.79%) 0.6913* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0192 0.0000 0.0119 0.0169 0.0000 0.0000 ( 52.21%) 0.7226* C 7 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0103 0.0000 -0.0184 -0.0067 0.0000 0.0000 16. (1.98313) BD ( 1) C 6 - H 9 ( 60.33%) 0.7767* C 6 s( 27.98%)p 2.57( 71.96%)d 0.00( 0.06%) 0.0003 -0.5288 -0.0120 0.0015 -0.1871 0.0021 0.8273 -0.0132 0.0000 0.0000 0.0091 0.0000 0.0000 0.0186 0.0126 ( 39.67%) 0.6299* H 9 s(100.00%) -1.0000 -0.0013 17. (1.98167) BD ( 1) C 7 - H 8 ( 61.33%) 0.7831* C 7 s( 29.15%)p 2.43( 70.80%)d 0.00( 0.06%) -0.0004 0.5397 0.0119 -0.0022 0.7960 -0.0087 -0.2725 0.0016 0.0000 0.0000 -0.0121 0.0000 0.0000 0.0158 -0.0124 ( 38.67%) 0.6218* H 8 s(100.00%) 1.0000 0.0024 18. (1.99531) BD ( 1) C 13 - N 14 ( 42.58%) 0.6526* C 13 s( 45.93%)p 1.18( 54.05%)d 0.00( 0.02%) -0.0002 0.6760 -0.0483 -0.0053 0.7160 0.0603 -0.1550 -0.0133 0.0000 0.0000 -0.0055 0.0000 0.0000 0.0113 -0.0094 ( 57.42%) 0.7577* N 14 s( 46.51%)p 1.14( 53.17%)d 0.01( 0.33%) 0.0000 0.6804 -0.0453 0.0008 -0.7139 -0.0216 0.1466 0.0051 0.0000 0.0000 -0.0193 0.0000 0.0000 0.0450 -0.0295 19. (1.98224) BD ( 2) C 13 - N 14 ( 39.31%) 0.6269* C 13 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0108 0.0000 0.0291 -0.0056 0.0000 0.0000 ( 60.69%) 0.7791* N 14 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 0.0096 0.0000 -0.0548 0.0118 0.0000 0.0000 20. (1.98202) BD ( 3) C 13 - N 14 ( 45.26%) 0.6727* C 13 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) -0.0000 0.0030 -0.0040 -0.0005 0.2087 -0.0091 0.9772 -0.0289 0.0000 0.0000 0.0221 0.0000 0.0000 0.0096 -0.0001 ( 54.74%) 0.7399* N 14 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) -0.0000 0.0014 -0.0011 -0.0003 0.2023 0.0021 0.9775 0.0163 0.0000 0.0000 -0.0531 0.0000 0.0000 -0.0231 -0.0001 21. (1.99892) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0006 0.0000 -0.0000 -0.0001 0.0000 0.0004 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 22. (1.99903) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 23. (1.99907) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0001 -0.0000 0.0003 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 24. (1.99909) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0002 0.0000 0.0001 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 25. (1.99909) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 26. (1.99910) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 27. (1.99906) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0003 -0.0000 -0.0001 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 28. (1.99944) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 -0.0000 0.0001 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 29. (1.99964) CR ( 1) N 14 s(100.00%)p 0.00( 0.00%) 1.0000 0.0005 0.0000 -0.0000 0.0005 -0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 30. (1.15163) LP ( 1) C 5 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0289 0.0000 0.0085 0.0080 0.0000 0.0000 31. (1.96959) LP ( 1) N 14 s( 53.57%)p 0.87( 46.38%)d 0.00( 0.05%) -0.0008 0.7316 0.0230 -0.0005 0.6662 -0.0248 -0.1389 0.0048 0.0000 0.0000 0.0082 0.0000 0.0000 -0.0186 0.0107 32. (0.00353) RY*( 1) C 1 s( 0.19%)p99.99( 93.01%)d36.64( 6.81%) -0.0000 -0.0003 0.0430 0.0028 0.0055 -0.7451 0.0062 0.6122 -0.0000 -0.0000 0.0490 -0.0000 -0.0000 0.2562 0.0036 33. (0.00264) RY*( 2) C 1 s( 0.00%)p 1.00( 98.37%)d 0.02( 1.63%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0152 0.9917 0.0000 -0.0412 -0.1210 0.0000 0.0000 34. (0.00083) RY*( 3) C 1 s( 50.29%)p 0.74( 37.44%)d 0.24( 12.27%) 0.0000 0.0056 0.7087 0.0234 0.0146 -0.4031 -0.0053 -0.4601 -0.0000 -0.0000 -0.3181 -0.0000 -0.0000 -0.1303 -0.0673 35. (0.00053) RY*( 4) C 1 s( 46.50%)p 1.07( 49.78%)d 0.08( 3.72%) 0.0000 -0.0056 0.6811 0.0332 -0.0167 0.4974 -0.0163 0.4998 0.0000 0.0000 0.1358 0.0000 0.0000 0.1136 -0.0767 36. (0.00035) RY*( 5) C 1 s( 0.00%)p 1.00( 0.54%)d99.99( 99.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0030 0.0736 0.0000 0.9579 0.2774 0.0000 0.0000 37. (0.00015) RY*( 6) C 1 s( 2.07%)p 6.01( 12.44%)d41.34( 85.49%) -0.0000 0.0027 0.1311 0.0590 0.0188 -0.1514 0.0156 -0.3176 0.0000 0.0000 0.9139 0.0000 0.0000 0.1211 -0.0717 38. (0.00003) RY*( 7) C 1 s( 99.71%)p 0.00( 0.02%)d 0.00( 0.28%) 39. (0.00002) RY*( 8) C 1 s( 0.02%)p99.99( 7.38%)d99.99( 92.60%) 40. (0.00002) RY*( 9) C 1 s( 1.27%)p 0.02( 0.03%)d77.85( 98.70%) 41. (0.00001) RY*(10) C 1 s( 0.00%)p 1.00( 1.11%)d89.40( 98.89%) 42. (0.00628) RY*( 1) C 2 s( 0.08%)p99.99( 96.79%)d38.59( 3.13%) 0.0000 -0.0079 0.0247 0.0118 0.0060 -0.4473 -0.0074 0.8762 0.0000 0.0000 -0.0466 0.0000 0.0000 -0.1703 0.0111 43. (0.00561) RY*( 2) C 2 s( 0.40%)p99.99( 94.93%)d11.57( 4.67%) -0.0000 -0.0147 0.0583 0.0205 0.0116 0.8693 0.0133 0.4396 0.0000 0.0000 -0.2105 0.0000 0.0000 0.0474 0.0110 44. (0.00225) RY*( 3) C 2 s( 0.00%)p 1.00( 0.78%)d99.99( 99.22%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0285 -0.0836 0.0000 0.7447 0.6615 0.0000 0.0000 45. (0.00041) RY*( 4) C 2 s( 93.02%)p 0.01( 0.84%)d 0.07( 6.13%) -0.0000 0.0023 0.9635 -0.0437 0.0002 -0.0239 0.0078 -0.0883 0.0000 0.0000 -0.0742 0.0000 0.0000 -0.2358 -0.0144 46. (0.00041) RY*( 5) C 2 s( 0.00%)p 1.00( 0.16%)d99.99( 99.84%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0006 0.0399 0.0000 -0.6611 0.7493 0.0000 0.0000 47. (0.00023) RY*( 6) C 2 s( 0.00%)p 1.00( 99.14%)d 0.01( 0.86%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.9957 0.0000 0.0890 0.0255 0.0000 0.0000 48. (0.00010) RY*( 7) C 2 s( 34.03%)p 0.06( 2.04%)d 1.88( 63.93%) 49. (0.00010) RY*( 8) C 2 s( 6.02%)p 0.50( 2.99%)d15.11( 90.99%) 0.0000 0.0017 0.2367 0.0649 0.0141 -0.1384 -0.0164 0.1013 0.0000 0.0000 -0.0715 0.0000 0.0000 0.9486 0.0698 50. (0.00004) RY*( 9) C 2 s( 32.97%)p 0.07( 2.35%)d 1.96( 64.68%) 51. (0.00001) RY*(10) C 2 s( 33.54%)p 0.00( 0.10%)d 1.98( 66.36%) 52. (0.00469) RY*( 1) C 3 s( 0.14%)p99.99( 92.36%)d55.02( 7.51%) -0.0000 -0.0111 0.0346 0.0068 -0.0044 -0.1963 0.0217 0.9405 0.0000 0.0000 0.1126 0.0000 0.0000 0.2482 0.0282 53. (0.00235) RY*( 2) C 3 s( 0.43%)p99.99( 96.48%)d 7.14( 3.08%) 0.0000 0.0112 0.0637 -0.0118 -0.0297 0.9629 -0.0129 0.1911 0.0000 0.0000 0.1685 0.0000 0.0000 -0.0440 -0.0226 54. (0.00112) RY*( 3) C 3 s( 0.00%)p 1.00( 97.90%)d 0.02( 2.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0090 0.9894 0.0000 -0.0412 -0.1389 0.0000 0.0000 55. (0.00053) RY*( 4) C 3 s( 0.00%)p 1.00( 0.51%)d99.99( 99.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0128 0.0699 0.0000 0.9751 0.2101 0.0000 0.0000 56. (0.00024) RY*( 5) C 3 s( 95.46%)p 0.00( 0.14%)d 0.05( 4.40%) 0.0000 0.0024 0.9688 0.1264 -0.0057 -0.0316 -0.0184 -0.0021 0.0000 0.0000 -0.1887 0.0000 0.0000 -0.0742 0.0543 57. (0.00009) RY*( 6) C 3 s( 8.04%)p 0.32( 2.56%)d11.12( 89.41%) 58. (0.00004) RY*( 7) C 3 s( 50.32%)p 0.03( 1.71%)d 0.95( 47.97%) 59. (0.00003) RY*( 8) C 3 s( 0.00%)p 1.00( 1.63%)d60.45( 98.37%) 60. (0.00002) RY*( 9) C 3 s( 9.46%)p 0.72( 6.80%)d 8.85( 83.73%) 61. (0.00001) RY*(10) C 3 s( 36.19%)p 0.00( 0.04%)d 1.76( 63.76%) 62. (0.00470) RY*( 1) C 4 s( 0.36%)p99.99( 92.30%)d20.24( 7.34%) -0.0000 -0.0119 0.0573 0.0142 -0.0269 -0.9140 0.0102 0.2944 -0.0000 -0.0000 0.1645 -0.0000 -0.0000 -0.2124 0.0350 63. (0.00289) RY*( 2) C 4 s( 0.71%)p99.99( 97.83%)d 2.04( 1.46%) 0.0000 0.0009 0.0839 0.0098 0.0144 -0.2972 0.0359 -0.9426 -0.0000 -0.0000 0.0965 -0.0000 -0.0000 0.0718 0.0106 64. (0.00112) RY*( 3) C 4 s( 0.00%)p 1.00( 7.64%)d12.09( 92.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0197 -0.2757 0.0000 0.2878 0.9169 0.0000 0.0000 65. (0.00038) RY*( 4) C 4 s( 0.00%)p 1.00( 82.94%)d 0.21( 17.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0084 0.9107 0.0000 0.3834 0.1537 0.0000 0.0000 66. (0.00027) RY*( 5) C 4 s( 95.14%)p 0.01( 0.99%)d 0.04( 3.87%) 0.0000 0.0019 0.9680 0.1198 0.0157 0.0427 -0.0115 0.0875 0.0000 0.0000 -0.0120 0.0000 0.0000 0.1962 0.0083 67. (0.00010) RY*( 6) C 4 s( 3.30%)p 0.37( 1.23%)d28.98( 95.48%) 0.0000 -0.0016 0.1348 -0.1216 0.0108 -0.0359 0.0215 -0.1021 -0.0000 -0.0000 -0.7790 -0.0000 -0.0000 -0.5802 -0.1059 68. (0.00005) RY*( 7) C 4 s( 60.11%)p 0.00( 0.11%)d 0.66( 39.78%) 69. (0.00001) RY*( 8) C 4 s( 0.00%)p 1.00( 9.46%)d 9.57( 90.54%) 70. (0.00001) RY*( 9) C 4 s( 4.58%)p 1.66( 7.59%)d19.18( 87.83%) 71. (0.00001) RY*(10) C 4 s( 35.83%)p 0.00( 0.05%)d 1.79( 64.12%) 72. (0.00430) RY*( 1) C 5 s( 0.22%)p99.99( 91.99%)d35.64( 7.79%) -0.0000 -0.0124 0.0435 0.0116 -0.0168 -0.7169 -0.0154 -0.6367 -0.0000 -0.0000 -0.2759 -0.0000 -0.0000 -0.0273 0.0322 73. (0.00258) RY*( 2) C 5 s( 0.00%)p 1.00( 98.48%)d 0.02( 1.52%) 0.0000 0.0001 0.0008 -0.0001 0.0307 -0.6589 -0.0341 0.7407 0.0000 0.0000 -0.0093 0.0000 0.0000 0.1227 0.0003 74. (0.00178) RY*( 3) C 5 s( 0.00%)p 1.00( 95.17%)d 0.05( 4.83%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0256 0.9752 0.0000 0.1613 0.1492 0.0000 0.0000 75. (0.00046) RY*( 4) C 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0013 0.0000 0.6747 -0.7381 0.0000 0.0000 76. (0.00023) RY*( 5) C 5 s( 97.46%)p 0.00( 0.03%)d 0.03( 2.51%) 0.0000 0.0013 0.9828 0.0933 0.0125 0.0018 0.0125 -0.0027 0.0000 0.0000 0.1546 0.0000 0.0000 0.0319 -0.0112 77. (0.00009) RY*( 6) C 5 s( 0.03%)p44.70( 1.56%)d99.99( 98.41%) 78. (0.00004) RY*( 7) C 5 s( 52.75%)p 0.00( 0.13%)d 0.89( 47.13%) 79. (0.00001) RY*( 8) C 5 s( 4.72%)p 1.67( 7.87%)d18.53( 87.42%) 80. (0.00000) RY*( 9) C 5 s( 0.00%)p 1.00( 4.84%)d19.65( 95.16%) 81. (0.00001) RY*(10) C 5 s( 44.86%)p 0.00( 0.03%)d 1.23( 55.11%) 82. (0.00480) RY*( 1) C 6 s( 0.48%)p99.99( 92.33%)d14.91( 7.19%) 0.0000 -0.0120 0.0663 0.0167 0.0080 0.1808 -0.0276 -0.9433 -0.0000 -0.0000 0.1164 -0.0000 -0.0000 0.2391 0.0343 83. (0.00289) RY*( 2) C 6 s( 0.57%)p99.99( 98.00%)d 2.53( 1.43%) 0.0000 0.0015 0.0749 0.0069 0.0372 -0.9724 0.0099 -0.1814 -0.0000 -0.0000 0.1059 -0.0000 -0.0000 -0.0548 0.0095 84. (0.00113) RY*( 3) C 6 s( 0.00%)p 1.00( 10.96%)d 8.12( 89.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0205 -0.3305 0.0000 0.9252 0.1852 0.0000 0.0000 85. (0.00033) RY*( 4) C 6 s( 0.00%)p 1.00( 78.57%)d 0.27( 21.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0075 0.8864 0.0000 0.2372 0.3975 0.0000 0.0000 86. (0.00027) RY*( 5) C 6 s( 95.05%)p 0.01( 0.87%)d 0.04( 4.08%) -0.0000 0.0021 0.9676 0.1195 -0.0101 0.0823 0.0172 0.0387 0.0000 0.0000 0.0278 0.0000 0.0000 -0.1995 0.0157 87. (0.00011) RY*( 6) C 6 s( 3.56%)p 0.34( 1.21%)d26.79( 95.23%) -0.0000 -0.0014 0.1392 -0.1272 0.0224 -0.1058 0.0082 -0.0179 -0.0000 -0.0000 -0.8737 -0.0000 -0.0000 0.4208 -0.1091 88. (0.00005) RY*( 7) C 6 s( 58.76%)p 0.00( 0.14%)d 0.70( 41.11%) 89. (0.00001) RY*( 8) C 6 s( 0.00%)p 1.00( 10.51%)d 8.52( 89.49%) 90. (0.00001) RY*( 9) C 6 s( 4.99%)p 1.50( 7.51%)d17.53( 87.50%) 91. (0.00001) RY*(10) C 6 s( 36.64%)p 0.00( 0.04%)d 1.73( 63.32%) 92. (0.00442) RY*( 1) C 7 s( 0.02%)p99.99( 92.70%)d99.99( 7.28%) -0.0000 0.0115 -0.0091 -0.0030 -0.0240 -0.8857 0.0040 0.3767 -0.0000 -0.0000 -0.1488 -0.0000 -0.0000 0.2227 -0.0321 93. (0.00224) RY*( 2) C 7 s( 0.38%)p99.99( 96.67%)d 7.69( 2.95%) 0.0000 0.0104 0.0604 -0.0089 -0.0143 0.3734 -0.0283 0.9090 0.0000 0.0000 0.1621 0.0000 0.0000 0.0545 -0.0161 94. (0.00113) RY*( 3) C 7 s( 0.00%)p 1.00( 98.48%)d 0.02( 1.52%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0082 0.9923 0.0000 -0.1188 0.0333 0.0000 0.0000 95. (0.00050) RY*( 4) C 7 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0122 0.0059 0.0000 0.3156 0.9488 0.0000 0.0000 96. (0.00029) RY*( 5) C 7 s( 96.14%)p 0.00( 0.17%)d 0.04( 3.69%) -0.0000 0.0022 0.9724 0.1257 -0.0194 0.0101 -0.0037 -0.0348 0.0000 0.0000 -0.1886 0.0000 0.0000 0.0169 0.0325 97. (0.00009) RY*( 6) C 7 s( 8.45%)p 0.29( 2.43%)d10.55( 89.12%) 98. (0.00004) RY*( 7) C 7 s( 64.07%)p 0.01( 0.69%)d 0.55( 35.24%) 99. (0.00003) RY*( 8) C 7 s( 0.00%)p 1.00( 1.54%)d63.84( 98.46%) 100. (0.00003) RY*( 9) C 7 s( 1.40%)p 5.29( 7.38%)d65.31( 91.22%) 101. (0.00001) RY*(10) C 7 s( 29.58%)p 0.00( 0.06%)d 2.38( 70.36%) 102. (0.00143) RY*( 1) H 8 s(100.00%) -0.0024 1.0000 103. (0.00116) RY*( 1) H 9 s(100.00%) -0.0013 1.0000 104. (0.00102) RY*( 1) H 10 s(100.00%) -0.0010 1.0000 105. (0.00119) RY*( 1) H 11 s(100.00%) -0.0013 1.0000 106. (0.00143) RY*( 1) H 12 s(100.00%) -0.0019 1.0000 107. (0.02055) RY*( 1) C 13 s( 16.11%)p 5.18( 83.42%)d 0.03( 0.48%) 0.0000 0.0371 0.3962 -0.0523 0.0652 -0.8845 -0.0143 0.2178 -0.0000 -0.0000 -0.0228 -0.0000 -0.0000 0.0578 -0.0299 108. (0.00336) RY*( 2) C 13 s( 1.03%)p87.97( 90.48%)d 8.25( 8.49%) -0.0000 -0.0096 0.0978 0.0252 0.0176 0.2657 0.0333 0.9126 0.0000 0.0000 -0.2638 0.0000 0.0000 -0.1231 0.0120 109. (0.00226) RY*( 3) C 13 s( 0.00%)p 1.00( 0.26%)d99.99( 99.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0291 0.0423 0.0000 0.9767 -0.2084 0.0000 0.0000 110. (0.00050) RY*( 4) C 13 s( 78.87%)p 0.18( 14.34%)d 0.09( 6.79%) 0.0000 -0.0139 0.8654 0.1989 0.0371 0.3542 -0.0104 -0.1284 0.0000 0.0000 0.1623 0.0000 0.0000 0.2003 0.0387 111. (0.00016) RY*( 5) C 13 s( 66.08%)p 0.04( 2.50%)d 0.48( 31.42%) 0.0000 0.0178 -0.1400 0.8006 0.0021 -0.1228 -0.0049 0.0994 0.0000 0.0000 0.3873 0.0000 0.0000 -0.2791 0.2937 112. (0.00010) RY*( 6) C 13 s( 0.00%)p 1.00( 95.39%)d 0.05( 4.61%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0119 0.9766 0.0000 -0.0841 -0.1975 0.0000 0.0000 113. (0.00002) RY*( 7) C 13 s( 30.99%)p 0.09( 2.65%)d 2.14( 66.35%) 114. (0.00003) RY*( 8) C 13 s( 6.65%)p 0.93( 6.16%)d13.11( 87.19%) 115. (0.00000) RY*( 9) C 13 s( 0.00%)p 1.00( 4.43%)d21.57( 95.57%) 116. (0.00000) RY*(10) C 13 s( 0.10%)p 7.03( 0.73%)d99.99( 99.17%) 117. (0.00217) RY*( 1) N 14 s( 72.34%)p 0.37( 27.07%)d 0.01( 0.59%) 0.0000 0.0311 0.8490 0.0400 -0.0441 0.4965 0.0115 -0.1486 0.0000 0.0000 0.0276 0.0000 0.0000 -0.0612 0.0373 118. (0.00184) RY*( 2) N 14 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0102 0.9999 0.0000 -0.0080 0.0069 0.0000 0.0000 119. (0.00011) RY*( 3) N 14 s( 22.85%)p 2.22( 50.79%)d 1.15( 26.36%) -0.0000 -0.0284 0.4739 -0.0556 0.0056 -0.7113 -0.0003 0.0432 -0.0000 -0.0000 -0.1807 -0.0000 -0.0000 0.3994 -0.2673 120. (0.00002) RY*( 4) N 14 s( 0.69%)p99.99( 95.49%)d 5.53( 3.82%) 121. (0.00000) RY*( 5) N 14 s( 99.52%)p 0.00( 0.38%)d 0.00( 0.10%) 122. (0.00000) RY*( 6) N 14 s( 0.29%)p14.79( 4.32%)d99.99( 95.39%) 123. (0.00000) RY*( 7) N 14 s( 0.00%)p 1.00( 0.31%)d99.99( 99.69%) 124. (0.00000) RY*( 8) N 14 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 125. (0.00000) RY*( 9) N 14 s( 2.95%)p 5.36( 15.81%)d27.55( 81.25%) 126. (0.00000) RY*(10) N 14 s( 1.28%)p 5.41( 6.94%)d71.58( 91.78%) 127. (0.00115) RY*( 1) H 15 s(100.00%) -0.0021 1.0000 128. (0.02235) BD*( 1) C 1 - C 2 ( 51.44%) 0.7172* C 1 s( 37.19%)p 1.69( 62.77%)d 0.00( 0.03%) -0.0002 0.6098 -0.0075 0.0002 -0.5652 -0.0165 -0.5549 -0.0086 0.0000 0.0000 0.0140 0.0000 0.0000 -0.0024 -0.0115 ( 48.56%) -0.6969* C 2 s( 35.41%)p 1.82( 64.57%)d 0.00( 0.03%) 0.0001 0.5950 -0.0044 -0.0003 0.5951 -0.0048 0.5398 0.0046 0.0000 0.0000 0.0137 0.0000 0.0000 0.0011 -0.0100 129. (0.56924) BD*( 2) C 1 - C 2 ( 31.84%) 0.5643* C 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9998 0.0168 -0.0000 -0.0017 0.0125 -0.0000 -0.0000 ( 68.16%) -0.8256* C 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9996 0.0023 -0.0000 -0.0209 -0.0193 -0.0000 -0.0000 130. (0.02156) BD*( 1) C 1 - C 13 ( 50.34%) 0.7095* C 1 s( 32.94%)p 2.03( 67.01%)d 0.00( 0.05%) -0.0002 0.5739 -0.0059 0.0014 0.7976 0.0191 -0.1825 0.0130 0.0000 0.0000 -0.0097 0.0000 0.0000 0.0155 -0.0136 ( 49.66%) -0.7047* C 13 s( 54.24%)p 0.84( 45.73%)d 0.00( 0.03%) -0.0000 0.7354 0.0404 0.0029 -0.6616 0.0017 0.1396 0.0109 0.0000 0.0000 -0.0054 0.0000 0.0000 0.0134 -0.0093 131. (0.01571) BD*( 1) C 1 - H 15 ( 39.38%) 0.6275* C 1 s( 29.83%)p 2.35( 70.13%)d 0.00( 0.05%) 0.0006 -0.5461 -0.0092 0.0017 0.2076 -0.0074 -0.8112 -0.0094 -0.0000 -0.0000 0.0068 -0.0000 -0.0000 0.0158 0.0125 ( 60.62%) -0.7786* H 15 s(100.00%) -1.0000 -0.0021 132. (0.02175) BD*( 1) C 2 - C 3 ( 49.16%) 0.7011* C 2 s( 32.24%)p 2.10( 67.72%)d 0.00( 0.04%) 0.0002 -0.5678 -0.0012 0.0001 0.7866 -0.0051 -0.2412 -0.0175 -0.0000 -0.0000 0.0076 -0.0000 -0.0000 -0.0138 0.0114 ( 50.84%) -0.7130* C 3 s( 35.11%)p 1.85( 64.85%)d 0.00( 0.04%) -0.0000 -0.5925 0.0008 -0.0030 -0.7793 -0.0133 0.2021 -0.0160 -0.0000 -0.0000 0.0091 -0.0000 -0.0000 -0.0135 0.0120 133. (0.02389) BD*( 1) C 2 - C 7 ( 48.96%) 0.6997* C 2 s( 32.29%)p 2.10( 67.67%)d 0.00( 0.04%) 0.0002 -0.5683 -0.0018 -0.0006 -0.1631 -0.0180 0.8061 -0.0032 -0.0000 -0.0000 0.0041 -0.0000 -0.0000 0.0151 0.0113 ( 51.04%) -0.7144* C 7 s( 34.52%)p 1.90( 65.43%)d 0.00( 0.04%) -0.0000 -0.5875 0.0016 -0.0030 0.1247 -0.0171 -0.7990 -0.0112 -0.0000 -0.0000 0.0067 -0.0000 -0.0000 0.0153 0.0122 134. (0.01361) BD*( 1) C 3 - C 4 ( 50.35%) 0.7096* C 3 s( 36.43%)p 1.74( 63.54%)d 0.00( 0.04%) -0.0000 0.6034 -0.0125 -0.0002 -0.5954 -0.0363 -0.5287 0.0079 0.0000 0.0000 0.0161 0.0000 0.0000 -0.0003 -0.0107 ( 49.65%) -0.7046* C 4 s( 36.31%)p 1.75( 63.65%)d 0.00( 0.04%) -0.0001 0.6025 -0.0073 0.0010 0.5808 -0.0069 0.5460 0.0334 0.0000 0.0000 0.0155 0.0000 0.0000 0.0032 -0.0115 135. (0.35333) BD*( 2) C 3 - C 4 ( 47.26%) 0.6874* C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9998 0.0118 -0.0000 0.0087 0.0166 -0.0000 -0.0000 ( 52.74%) -0.7262* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9996 0.0185 -0.0000 -0.0178 -0.0103 -0.0000 -0.0000 136. (0.01362) BD*( 1) C 3 - H 12 ( 39.73%) 0.6303* C 3 s( 28.43%)p 2.52( 71.52%)d 0.00( 0.06%) 0.0004 -0.5330 -0.0111 0.0023 0.1915 -0.0001 -0.8237 0.0077 -0.0000 -0.0000 0.0089 -0.0000 -0.0000 0.0181 0.0125 ( 60.27%) -0.7764* H 12 s(100.00%) -1.0000 -0.0019 137. (0.01642) BD*( 1) C 4 - C 5 ( 49.66%) 0.7047* C 4 s( 35.69%)p 1.80( 64.27%)d 0.00( 0.04%) 0.0000 -0.5974 0.0067 -0.0007 -0.1249 0.0261 0.7912 0.0219 -0.0000 -0.0000 0.0065 -0.0000 -0.0000 0.0141 0.0111 ( 50.34%) -0.7095* C 5 s( 35.07%)p 1.85( 64.89%)d 0.00( 0.04%) 0.0000 -0.5922 0.0072 -0.0005 0.1877 0.0349 -0.7824 -0.0152 -0.0000 -0.0000 0.0044 -0.0000 -0.0000 0.0155 0.0115 138. (0.01345) BD*( 1) C 4 - H 11 ( 39.78%) 0.6307* C 4 s( 27.96%)p 2.57( 71.98%)d 0.00( 0.06%) -0.0003 0.5287 0.0120 -0.0016 -0.8035 0.0125 0.2719 -0.0045 -0.0000 -0.0000 -0.0128 -0.0000 -0.0000 0.0163 -0.0126 ( 60.22%) -0.7760* H 11 s(100.00%) 1.0000 0.0013 139. (0.01656) BD*( 1) C 5 - C 6 ( 50.23%) 0.7087* C 5 s( 35.09%)p 1.85( 64.87%)d 0.00( 0.04%) -0.0001 0.5923 -0.0067 0.0007 0.7597 0.0112 -0.2649 -0.0362 0.0000 0.0000 -0.0073 0.0000 0.0000 0.0143 -0.0115 ( 49.77%) -0.7055* C 6 s( 35.57%)p 1.81( 64.39%)d 0.00( 0.04%) -0.0000 0.5964 -0.0070 0.0006 -0.7749 -0.0246 0.2055 -0.0237 0.0000 0.0000 -0.0092 0.0000 0.0000 0.0127 -0.0112 140. (0.01260) BD*( 1) C 5 - H 10 ( 39.82%) 0.6311* C 5 s( 29.79%)p 2.35( 70.15%)d 0.00( 0.05%) 0.0003 -0.5457 -0.0111 0.0010 0.6212 -0.0055 0.5618 -0.0046 -0.0000 -0.0000 -0.0196 -0.0000 -0.0000 -0.0020 0.0122 ( 60.18%) -0.7757* H 10 s(100.00%) -1.0000 -0.0010 141. (0.01357) BD*( 1) C 6 - C 7 ( 49.58%) 0.7042* C 6 s( 36.41%)p 1.75( 63.55%)d 0.00( 0.04%) 0.0001 -0.6034 0.0071 -0.0011 -0.6020 -0.0324 -0.5215 0.0105 -0.0000 -0.0000 -0.0158 -0.0000 -0.0000 0.0000 0.0114 ( 50.42%) -0.7100* C 7 s( 36.29%)p 1.75( 63.67%)d 0.00( 0.04%) 0.0000 -0.6023 0.0132 0.0001 0.5911 -0.0046 0.5347 0.0371 -0.0000 -0.0000 -0.0158 -0.0000 -0.0000 -0.0041 0.0106 142. (0.33422) BD*( 2) C 6 - C 7 ( 52.21%) 0.7226* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0192 0.0000 0.0119 0.0169 0.0000 0.0000 ( 47.79%) -0.6913* C 7 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0103 0.0000 -0.0184 -0.0067 0.0000 0.0000 143. (0.01347) BD*( 1) C 6 - H 9 ( 39.67%) 0.6299* C 6 s( 27.98%)p 2.57( 71.96%)d 0.00( 0.06%) -0.0003 0.5288 0.0120 -0.0015 0.1871 -0.0021 -0.8273 0.0132 -0.0000 -0.0000 -0.0091 -0.0000 -0.0000 -0.0186 -0.0126 ( 60.33%) -0.7767* H 9 s(100.00%) 1.0000 0.0013 144. (0.01361) BD*( 1) C 7 - H 8 ( 38.67%) 0.6218* C 7 s( 29.15%)p 2.43( 70.80%)d 0.00( 0.06%) 0.0004 -0.5397 -0.0119 0.0022 -0.7960 0.0087 0.2725 -0.0016 -0.0000 -0.0000 0.0121 -0.0000 -0.0000 -0.0158 0.0124 ( 61.33%) -0.7831* H 8 s(100.00%) -1.0000 -0.0024 145. (0.01092) BD*( 1) C 13 - N 14 ( 57.42%) 0.7577* C 13 s( 45.93%)p 1.18( 54.05%)d 0.00( 0.02%) -0.0002 0.6760 -0.0483 -0.0053 0.7160 0.0603 -0.1550 -0.0133 0.0000 0.0000 -0.0055 0.0000 0.0000 0.0113 -0.0094 ( 42.58%) -0.6526* N 14 s( 46.51%)p 1.14( 53.17%)d 0.01( 0.33%) 0.0000 0.6804 -0.0453 0.0008 -0.7139 -0.0216 0.1466 0.0051 0.0000 0.0000 -0.0193 0.0000 0.0000 0.0450 -0.0295 146. (0.25560) BD*( 2) C 13 - N 14 ( 60.69%) 0.7791* C 13 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0108 0.0000 0.0291 -0.0056 0.0000 0.0000 ( 39.31%) -0.6269* N 14 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 0.0096 0.0000 -0.0548 0.0118 0.0000 0.0000 147. (0.02635) BD*( 3) C 13 - N 14 ( 54.74%) 0.7399* C 13 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) -0.0000 0.0030 -0.0040 -0.0005 0.2087 -0.0091 0.9772 -0.0289 0.0000 0.0000 0.0221 0.0000 0.0000 0.0096 -0.0001 ( 45.26%) -0.6727* N 14 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) -0.0000 0.0014 -0.0011 -0.0003 0.2023 0.0021 0.9775 0.0163 0.0000 0.0000 -0.0531 0.0000 0.0000 -0.0231 -0.0001 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 2) C 1 - C 2 90.0 223.3 0.0 0.0 90.0 0.0 0.0 90.0 4. BD ( 1) C 1 - H 15 90.0 104.8 90.0 103.7 1.0 -- -- -- 5. BD ( 1) C 2 - C 3 90.0 164.6 90.0 161.7 2.9 90.0 346.8 2.2 6. BD ( 1) C 2 - C 7 90.0 279.6 90.0 282.7 3.1 90.0 97.6 2.1 7. BD ( 1) C 3 - C 4 90.0 222.3 90.0 219.5 2.8 90.0 45.3 3.0 8. BD ( 2) C 3 - C 4 90.0 222.3 0.0 0.0 90.0 0.0 0.0 90.0 10. BD ( 1) C 4 - C 5 90.0 280.9 90.0 276.9 3.9 90.0 105.6 4.7 12. BD ( 1) C 5 - C 6 90.0 343.4 90.0 338.7 4.7 90.0 167.2 3.8 14. BD ( 1) C 6 - C 7 90.0 41.6 90.0 38.8 2.8 90.0 224.3 2.7 15. BD ( 2) C 6 - C 7 90.0 41.6 0.0 0.0 90.0 0.0 0.0 90.0 19. BD ( 2) C 13 - N 14 90.0 348.1 0.0 0.0 90.0 0.0 0.0 90.0 20. BD ( 3) C 13 - N 14 90.0 348.1 90.0 258.1 90.0 90.0 78.4 89.7 30. LP ( 1) C 5 -- -- 0.0 0.0 -- -- -- -- 31. LP ( 1) N 14 -- -- 90.0 348.2 -- -- -- -- 129. BD*( 2) C 1 - C 2 90.0 223.3 0.0 0.0 90.0 0.0 0.0 90.0 135. BD*( 2) C 3 - C 4 90.0 222.3 0.0 0.0 90.0 0.0 0.0 90.0 142. BD*( 2) C 6 - C 7 90.0 41.6 0.0 0.0 90.0 0.0 0.0 90.0 146. BD*( 2) C 13 - N 14 90.0 348.1 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 52. RY*( 1) C 3 1.22 1.95 0.044 1. BD ( 1) C 1 - C 2 / 92. RY*( 1) C 7 0.93 1.94 0.038 1. BD ( 1) C 1 - C 2 /107. RY*( 1) C 13 0.99 1.35 0.033 1. BD ( 1) C 1 - C 2 /108. RY*( 2) C 13 1.19 1.50 0.038 1. BD ( 1) C 1 - C 2 /130. BD*( 1) C 1 - C 13 3.24 1.27 0.057 1. BD ( 1) C 1 - C 2 /131. BD*( 1) C 1 - H 15 1.43 1.13 0.036 1. BD ( 1) C 1 - C 2 /132. BD*( 1) C 2 - C 3 2.85 1.20 0.052 1. BD ( 1) C 1 - C 2 /133. BD*( 1) C 2 - C 7 3.24 1.21 0.056 1. BD ( 1) C 1 - C 2 /134. BD*( 1) C 3 - C 4 1.76 1.25 0.042 1. BD ( 1) C 1 - C 2 /141. BD*( 1) C 6 - C 7 1.71 1.26 0.042 1. BD ( 1) C 1 - C 2 /145. BD*( 1) C 13 - N 14 4.99 1.55 0.079 1. BD ( 1) C 1 - C 2 /147. BD*( 3) C 13 - N 14 1.54 0.79 0.031 2. BD ( 2) C 1 - C 2 / 94. RY*( 3) C 7 0.60 0.86 0.021 2. BD ( 2) C 1 - C 2 /109. RY*( 3) C 13 0.65 2.64 0.039 2. BD ( 2) C 1 - C 2 /112. RY*( 6) C 13 1.06 0.90 0.029 2. BD ( 2) C 1 - C 2 /129. BD*( 2) C 1 - C 2 6.90 0.26 0.041 2. BD ( 2) C 1 - C 2 /135. BD*( 2) C 3 - C 4 11.38 0.25 0.049 2. BD ( 2) C 1 - C 2 /142. BD*( 2) C 6 - C 7 10.10 0.25 0.047 2. BD ( 2) C 1 - C 2 /146. BD*( 2) C 13 - N 14 37.17 0.34 0.102 3. BD ( 1) C 1 - C 13 / 42. RY*( 1) C 2 3.15 1.89 0.069 3. BD ( 1) C 1 - C 13 /117. RY*( 1) N 14 2.85 2.49 0.076 3. BD ( 1) C 1 - C 13 /128. BD*( 1) C 1 - C 2 3.14 1.28 0.057 3. BD ( 1) C 1 - C 13 /131. BD*( 1) C 1 - H 15 1.02 1.17 0.031 3. BD ( 1) C 1 - C 13 /132. BD*( 1) C 2 - C 3 2.90 1.25 0.054 3. BD ( 1) C 1 - C 13 /145. BD*( 1) C 13 - N 14 6.46 1.59 0.091 4. BD ( 1) C 1 - H 15 / 42. RY*( 1) C 2 0.75 1.68 0.032 4. BD ( 1) C 1 - H 15 / 43. RY*( 2) C 2 0.95 1.77 0.037 4. BD ( 1) C 1 - H 15 /108. RY*( 2) C 13 1.13 1.34 0.035 4. BD ( 1) C 1 - H 15 /128. BD*( 1) C 1 - C 2 1.19 1.07 0.032 4. BD ( 1) C 1 - H 15 /130. BD*( 1) C 1 - C 13 1.15 1.11 0.032 4. BD ( 1) C 1 - H 15 /133. BD*( 1) C 2 - C 7 4.90 1.04 0.064 4. BD ( 1) C 1 - H 15 /145. BD*( 1) C 13 - N 14 4.59 1.39 0.072 4. BD ( 1) C 1 - H 15 /147. BD*( 3) C 13 - N 14 5.16 0.62 0.051 5. BD ( 1) C 2 - C 3 / 32. RY*( 1) C 1 1.25 1.88 0.044 5. BD ( 1) C 2 - C 3 / 62. RY*( 1) C 4 0.65 1.91 0.032 5. BD ( 1) C 2 - C 3 / 63. RY*( 2) C 4 1.59 1.35 0.042 5. BD ( 1) C 2 - C 3 / 93. RY*( 2) C 7 0.64 1.48 0.028 5. BD ( 1) C 2 - C 3 /128. BD*( 1) C 1 - C 2 3.03 1.23 0.055 5. BD ( 1) C 2 - C 3 /130. BD*( 1) C 1 - C 13 2.22 1.27 0.047 5. BD ( 1) C 2 - C 3 /133. BD*( 1) C 2 - C 7 2.28 1.21 0.047 5. BD ( 1) C 2 - C 3 /134. BD*( 1) C 3 - C 4 2.66 1.25 0.052 5. BD ( 1) C 2 - C 3 /136. BD*( 1) C 3 - H 12 0.92 1.11 0.029 5. BD ( 1) C 2 - C 3 /138. BD*( 1) C 4 - H 11 2.35 1.09 0.045 5. BD ( 1) C 2 - C 3 /144. BD*( 1) C 7 - H 8 2.27 1.13 0.045 6. BD ( 1) C 2 - C 7 / 32. RY*( 1) C 1 0.84 1.88 0.036 6. BD ( 1) C 2 - C 7 / 52. RY*( 1) C 3 0.51 1.94 0.028 6. BD ( 1) C 2 - C 7 / 82. RY*( 1) C 6 0.64 1.91 0.031 6. BD ( 1) C 2 - C 7 / 83. RY*( 2) C 6 1.59 1.36 0.042 6. BD ( 1) C 2 - C 7 /128. BD*( 1) C 1 - C 2 3.34 1.23 0.057 6. BD ( 1) C 2 - C 7 /131. BD*( 1) C 1 - H 15 1.78 1.12 0.040 6. BD ( 1) C 2 - C 7 /132. BD*( 1) C 2 - C 3 2.38 1.20 0.048 6. BD ( 1) C 2 - C 7 /136. BD*( 1) C 3 - H 12 2.35 1.10 0.046 6. BD ( 1) C 2 - C 7 /141. BD*( 1) C 6 - C 7 2.70 1.26 0.052 6. BD ( 1) C 2 - C 7 /143. BD*( 1) C 6 - H 9 2.34 1.10 0.045 6. BD ( 1) C 2 - C 7 /144. BD*( 1) C 7 - H 8 0.96 1.13 0.029 7. BD ( 1) C 3 - C 4 / 42. RY*( 1) C 2 2.33 1.88 0.059 7. BD ( 1) C 3 - C 4 / 72. RY*( 1) C 5 0.59 1.95 0.030 7. BD ( 1) C 3 - C 4 / 73. RY*( 2) C 5 1.29 1.37 0.038 7. BD ( 1) C 3 - C 4 /128. BD*( 1) C 1 - C 2 2.57 1.27 0.051 7. BD ( 1) C 3 - C 4 /132. BD*( 1) C 2 - C 3 2.80 1.24 0.053 7. BD ( 1) C 3 - C 4 /136. BD*( 1) C 3 - H 12 1.29 1.14 0.034 7. BD ( 1) C 3 - C 4 /137. BD*( 1) C 4 - C 5 3.11 1.27 0.056 7. BD ( 1) C 3 - C 4 /138. BD*( 1) C 4 - H 11 1.18 1.13 0.033 7. BD ( 1) C 3 - C 4 /140. BD*( 1) C 5 - H 10 2.46 1.14 0.047 8. BD ( 2) C 3 - C 4 / 30. LP ( 1) C 5 33.09 0.14 0.082 8. BD ( 2) C 3 - C 4 / 47. RY*( 6) C 2 0.52 0.96 0.021 8. BD ( 2) C 3 - C 4 / 74. RY*( 3) C 5 1.42 0.90 0.034 8. BD ( 2) C 3 - C 4 /129. BD*( 2) C 1 - C 2 21.00 0.29 0.077 9. BD ( 1) C 3 - H 12 / 43. RY*( 2) C 2 1.39 1.80 0.045 9. BD ( 1) C 3 - H 12 / 62. RY*( 1) C 4 1.08 1.77 0.039 9. BD ( 1) C 3 - H 12 /132. BD*( 1) C 2 - C 3 0.64 1.06 0.023 9. BD ( 1) C 3 - H 12 /133. BD*( 1) C 2 - C 7 3.35 1.07 0.053 9. BD ( 1) C 3 - H 12 /134. BD*( 1) C 3 - C 4 0.87 1.11 0.028 9. BD ( 1) C 3 - H 12 /137. BD*( 1) C 4 - C 5 3.92 1.09 0.058 10. BD ( 1) C 4 - C 5 / 52. RY*( 1) C 3 0.68 1.97 0.033 10. BD ( 1) C 4 - C 5 / 53. RY*( 2) C 3 1.49 1.47 0.042 10. BD ( 1) C 4 - C 5 / 82. RY*( 1) C 6 0.78 1.94 0.035 10. BD ( 1) C 4 - C 5 / 83. RY*( 2) C 6 1.26 1.39 0.037 10. BD ( 1) C 4 - C 5 /134. BD*( 1) C 3 - C 4 3.08 1.28 0.056 10. BD ( 1) C 4 - C 5 /136. BD*( 1) C 3 - H 12 2.35 1.13 0.046 10. BD ( 1) C 4 - C 5 /138. BD*( 1) C 4 - H 11 1.09 1.12 0.031 10. BD ( 1) C 4 - C 5 /139. BD*( 1) C 5 - C 6 2.59 1.25 0.051 10. BD ( 1) C 4 - C 5 /140. BD*( 1) C 5 - H 10 1.23 1.13 0.033 10. BD ( 1) C 4 - C 5 /143. BD*( 1) C 6 - H 9 2.60 1.13 0.048 11. BD ( 1) C 4 - H 11 / 52. RY*( 1) C 3 1.13 1.82 0.041 11. BD ( 1) C 4 - H 11 / 72. RY*( 1) C 5 1.05 1.79 0.039 11. BD ( 1) C 4 - H 11 /132. BD*( 1) C 2 - C 3 4.08 1.08 0.059 11. BD ( 1) C 4 - H 11 /134. BD*( 1) C 3 - C 4 0.82 1.13 0.027 11. BD ( 1) C 4 - H 11 /137. BD*( 1) C 4 - C 5 0.58 1.10 0.023 11. BD ( 1) C 4 - H 11 /139. BD*( 1) C 5 - C 6 3.20 1.10 0.053 12. BD ( 1) C 5 - C 6 / 62. RY*( 1) C 4 0.74 1.94 0.034 12. BD ( 1) C 5 - C 6 / 63. RY*( 2) C 4 1.28 1.38 0.038 12. BD ( 1) C 5 - C 6 / 92. RY*( 1) C 7 0.85 1.96 0.037 12. BD ( 1) C 5 - C 6 / 93. RY*( 2) C 7 1.28 1.51 0.039 12. BD ( 1) C 5 - C 6 /137. BD*( 1) C 4 - C 5 2.61 1.25 0.051 12. BD ( 1) C 5 - C 6 /138. BD*( 1) C 4 - H 11 2.69 1.12 0.049 12. BD ( 1) C 5 - C 6 /140. BD*( 1) C 5 - H 10 1.23 1.13 0.033 12. BD ( 1) C 5 - C 6 /141. BD*( 1) C 6 - C 7 3.02 1.28 0.056 12. BD ( 1) C 5 - C 6 /143. BD*( 1) C 6 - H 9 1.06 1.12 0.031 12. BD ( 1) C 5 - C 6 /144. BD*( 1) C 7 - H 8 2.22 1.15 0.045 13. BD ( 1) C 5 - H 10 / 62. RY*( 1) C 4 1.11 1.79 0.040 13. BD ( 1) C 5 - H 10 / 82. RY*( 1) C 6 1.12 1.79 0.040 13. BD ( 1) C 5 - H 10 /134. BD*( 1) C 3 - C 4 3.24 1.13 0.054 13. BD ( 1) C 5 - H 10 /137. BD*( 1) C 4 - C 5 0.82 1.10 0.027 13. BD ( 1) C 5 - H 10 /139. BD*( 1) C 5 - C 6 0.81 1.10 0.027 13. BD ( 1) C 5 - H 10 /141. BD*( 1) C 6 - C 7 3.20 1.13 0.054 14. BD ( 1) C 6 - C 7 / 42. RY*( 1) C 2 1.04 1.88 0.040 14. BD ( 1) C 6 - C 7 / 43. RY*( 2) C 2 1.64 1.97 0.051 14. BD ( 1) C 6 - C 7 / 72. RY*( 1) C 5 0.56 1.95 0.030 14. BD ( 1) C 6 - C 7 / 73. RY*( 2) C 5 1.31 1.37 0.038 14. BD ( 1) C 6 - C 7 /128. BD*( 1) C 1 - C 2 2.66 1.27 0.052 14. BD ( 1) C 6 - C 7 /133. BD*( 1) C 2 - C 7 2.76 1.24 0.052 14. BD ( 1) C 6 - C 7 /139. BD*( 1) C 5 - C 6 3.08 1.26 0.056 14. BD ( 1) C 6 - C 7 /140. BD*( 1) C 5 - H 10 2.45 1.14 0.047 14. BD ( 1) C 6 - C 7 /143. BD*( 1) C 6 - H 9 1.18 1.13 0.033 14. BD ( 1) C 6 - C 7 /144. BD*( 1) C 7 - H 8 1.35 1.16 0.035 15. BD ( 2) C 6 - C 7 / 30. LP ( 1) C 5 34.26 0.13 0.083 15. BD ( 2) C 6 - C 7 / 47. RY*( 6) C 2 0.58 0.96 0.022 15. BD ( 2) C 6 - C 7 / 74. RY*( 3) C 5 1.41 0.90 0.034 15. BD ( 2) C 6 - C 7 /129. BD*( 2) C 1 - C 2 21.87 0.29 0.078 16. BD ( 1) C 6 - H 9 / 72. RY*( 1) C 5 1.03 1.79 0.038 16. BD ( 1) C 6 - H 9 / 92. RY*( 1) C 7 1.15 1.81 0.041 16. BD ( 1) C 6 - H 9 /133. BD*( 1) C 2 - C 7 4.13 1.08 0.060 16. BD ( 1) C 6 - H 9 /137. BD*( 1) C 4 - C 5 3.25 1.10 0.053 16. BD ( 1) C 6 - H 9 /139. BD*( 1) C 5 - C 6 0.55 1.10 0.022 16. BD ( 1) C 6 - H 9 /141. BD*( 1) C 6 - C 7 0.85 1.13 0.028 17. BD ( 1) C 7 - H 8 / 43. RY*( 2) C 2 1.34 1.79 0.044 17. BD ( 1) C 7 - H 8 / 82. RY*( 1) C 6 1.09 1.77 0.039 17. BD ( 1) C 7 - H 8 /132. BD*( 1) C 2 - C 3 3.45 1.06 0.054 17. BD ( 1) C 7 - H 8 /133. BD*( 1) C 2 - C 7 0.73 1.06 0.025 17. BD ( 1) C 7 - H 8 /139. BD*( 1) C 5 - C 6 4.07 1.08 0.059 17. BD ( 1) C 7 - H 8 /141. BD*( 1) C 6 - C 7 0.95 1.11 0.029 18. BD ( 1) C 13 - N 14 / 34. RY*( 3) C 1 0.65 2.29 0.034 18. BD ( 1) C 13 - N 14 /107. RY*( 1) C 13 1.20 1.68 0.040 18. BD ( 1) C 13 - N 14 /130. BD*( 1) C 1 - C 13 6.47 1.60 0.091 19. BD ( 2) C 13 - N 14 / 33. RY*( 2) C 1 0.94 0.96 0.027 19. BD ( 2) C 13 - N 14 /129. BD*( 2) C 1 - C 2 4.61 0.33 0.041 20. BD ( 3) C 13 - N 14 /128. BD*( 1) C 1 - C 2 3.49 0.87 0.049 20. BD ( 3) C 13 - N 14 /131. BD*( 1) C 1 - H 15 3.61 0.77 0.047 21. CR ( 1) C 1 / 43. RY*( 2) C 2 1.73 11.30 0.125 21. CR ( 1) C 1 / 45. RY*( 4) C 2 0.59 11.28 0.073 21. CR ( 1) C 1 /107. RY*( 1) C 13 1.73 10.71 0.122 21. CR ( 1) C 1 /110. RY*( 4) C 13 0.56 11.19 0.071 21. CR ( 1) C 1 /132. BD*( 1) C 2 - C 3 0.89 10.57 0.087 21. CR ( 1) C 1 /133. BD*( 1) C 2 - C 7 1.12 10.57 0.098 21. CR ( 1) C 1 /145. BD*( 1) C 13 - N 14 4.65 10.91 0.202 22. CR ( 1) C 2 / 35. RY*( 4) C 1 1.40 11.25 0.112 22. CR ( 1) C 2 / 53. RY*( 2) C 3 1.12 10.83 0.098 22. CR ( 1) C 2 / 93. RY*( 2) C 7 1.03 10.87 0.095 22. CR ( 1) C 2 /130. BD*( 1) C 1 - C 13 0.85 10.66 0.085 22. CR ( 1) C 2 /131. BD*( 1) C 1 - H 15 0.55 10.51 0.068 22. CR ( 1) C 2 /134. BD*( 1) C 3 - C 4 0.69 10.64 0.077 22. CR ( 1) C 2 /136. BD*( 1) C 3 - H 12 0.56 10.49 0.069 22. CR ( 1) C 2 /141. BD*( 1) C 6 - C 7 0.68 10.65 0.076 22. CR ( 1) C 2 /144. BD*( 1) C 7 - H 8 0.54 10.52 0.068 23. CR ( 1) C 3 / 42. RY*( 1) C 2 1.02 11.23 0.096 23. CR ( 1) C 3 / 43. RY*( 2) C 2 1.04 11.32 0.097 23. CR ( 1) C 3 / 63. RY*( 2) C 4 1.81 10.73 0.125 23. CR ( 1) C 3 /128. BD*( 1) C 1 - C 2 0.91 10.61 0.088 23. CR ( 1) C 3 /133. BD*( 1) C 2 - C 7 0.63 10.59 0.073 23. CR ( 1) C 3 /137. BD*( 1) C 4 - C 5 0.88 10.61 0.087 23. CR ( 1) C 3 /138. BD*( 1) C 4 - H 11 0.71 10.47 0.077 24. CR ( 1) C 4 / 53. RY*( 2) C 3 1.62 10.83 0.118 24. CR ( 1) C 4 / 73. RY*( 2) C 5 1.52 10.73 0.114 24. CR ( 1) C 4 /132. BD*( 1) C 2 - C 3 0.89 10.60 0.087 24. CR ( 1) C 4 /136. BD*( 1) C 3 - H 12 0.70 10.50 0.077 24. CR ( 1) C 4 /139. BD*( 1) C 5 - C 6 0.61 10.62 0.072 24. CR ( 1) C 4 /140. BD*( 1) C 5 - H 10 0.78 10.50 0.081 25. CR ( 1) C 5 / 63. RY*( 2) C 4 1.50 10.74 0.114 25. CR ( 1) C 5 / 66. RY*( 5) C 4 0.59 11.17 0.072 25. CR ( 1) C 5 / 83. RY*( 2) C 6 1.54 10.74 0.115 25. CR ( 1) C 5 / 86. RY*( 5) C 6 0.57 11.18 0.071 25. CR ( 1) C 5 /134. BD*( 1) C 3 - C 4 0.78 10.64 0.081 25. CR ( 1) C 5 /138. BD*( 1) C 4 - H 11 0.73 10.48 0.078 25. CR ( 1) C 5 /141. BD*( 1) C 6 - C 7 0.77 10.64 0.081 25. CR ( 1) C 5 /143. BD*( 1) C 6 - H 9 0.70 10.48 0.077 26. CR ( 1) C 6 / 73. RY*( 2) C 5 1.49 10.73 0.113 26. CR ( 1) C 6 / 93. RY*( 2) C 7 1.72 10.87 0.122 26. CR ( 1) C 6 /133. BD*( 1) C 2 - C 7 0.88 10.60 0.087 26. CR ( 1) C 6 /137. BD*( 1) C 4 - C 5 0.61 10.62 0.072 26. CR ( 1) C 6 /140. BD*( 1) C 5 - H 10 0.78 10.49 0.081 26. CR ( 1) C 6 /144. BD*( 1) C 7 - H 8 0.68 10.52 0.076 27. CR ( 1) C 7 / 42. RY*( 1) C 2 2.01 11.22 0.134 27. CR ( 1) C 7 / 83. RY*( 2) C 6 1.78 10.73 0.124 27. CR ( 1) C 7 /128. BD*( 1) C 1 - C 2 0.93 10.61 0.089 27. CR ( 1) C 7 /132. BD*( 1) C 2 - C 3 0.63 10.58 0.073 27. CR ( 1) C 7 /139. BD*( 1) C 5 - C 6 0.91 10.60 0.088 27. CR ( 1) C 7 /143. BD*( 1) C 6 - H 9 0.69 10.47 0.076 28. CR ( 1) C 13 / 32. RY*( 1) C 1 0.92 11.27 0.091 28. CR ( 1) C 13 / 34. RY*( 3) C 1 0.72 11.35 0.081 28. CR ( 1) C 13 /117. RY*( 1) N 14 0.91 11.84 0.093 28. CR ( 1) C 13 /119. RY*( 3) N 14 0.58 11.44 0.073 28. CR ( 1) C 13 /128. BD*( 1) C 1 - C 2 0.88 10.63 0.087 28. CR ( 1) C 13 /131. BD*( 1) C 1 - H 15 0.55 10.52 0.068 29. CR ( 1) N 14 /107. RY*( 1) C 13 6.69 14.73 0.282 29. CR ( 1) N 14 /130. BD*( 1) C 1 - C 13 4.49 14.65 0.230 30. LP ( 1) C 5 / 64. RY*( 3) C 4 1.32 1.96 0.060 30. LP ( 1) C 5 / 65. RY*( 4) C 4 0.82 0.91 0.032 30. LP ( 1) C 5 / 74. RY*( 3) C 5 2.96 0.77 0.056 30. LP ( 1) C 5 / 84. RY*( 3) C 6 1.39 1.92 0.061 30. LP ( 1) C 5 / 85. RY*( 4) C 6 0.64 0.97 0.029 30. LP ( 1) C 5 /135. BD*( 2) C 3 - C 4 73.66 0.15 0.107 30. LP ( 1) C 5 /142. BD*( 2) C 6 - C 7 69.36 0.15 0.106 31. LP ( 1) N 14 /107. RY*( 1) C 13 17.41 1.17 0.128 31. LP ( 1) N 14 /111. RY*( 5) C 13 0.58 4.53 0.046 31. LP ( 1) N 14 /130. BD*( 1) C 1 - C 13 11.86 1.09 0.102 129. BD*( 2) C 1 - C 2 / 33. RY*( 2) C 1 2.99 0.63 0.072 129. BD*( 2) C 1 - C 2 / 44. RY*( 3) C 2 1.09 1.89 0.076 129. BD*( 2) C 1 - C 2 / 47. RY*( 6) C 2 2.43 0.67 0.068 129. BD*( 2) C 1 - C 2 / 54. RY*( 3) C 3 0.72 0.60 0.035 129. BD*( 2) C 1 - C 2 / 94. RY*( 3) C 7 0.77 0.60 0.036 129. BD*( 2) C 1 - C 2 /146. BD*( 2) C 13 - N 14 38.49 0.09 0.080 135. BD*( 2) C 3 - C 4 / 54. RY*( 3) C 3 2.44 0.60 0.081 135. BD*( 2) C 3 - C 4 / 65. RY*( 4) C 4 2.70 0.76 0.096 142. BD*( 2) C 6 - C 7 / 85. RY*( 4) C 6 2.48 0.82 0.098 142. BD*( 2) C 6 - C 7 / 94. RY*( 3) C 7 2.17 0.60 0.079 146. BD*( 2) C 13 - N 14 /109. RY*( 3) C 13 1.23 2.30 0.132 146. BD*( 2) C 13 - N 14 /112. RY*( 6) C 13 1.72 0.56 0.078 146. BD*( 2) C 13 - N 14 /118. RY*( 2) N 14 2.67 0.69 0.107 146. BD*( 2) C 13 - N 14 /123. RY*( 7) N 14 0.61 1.77 0.082 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C8H6N) 1. BD ( 1) C 1 - C 2 1.96971 -0.49211 145(v),130(g),133(g),132(g) 134(v),141(v),147(v),131(g) 52(v),108(v),107(v),92(v) 2. BD ( 2) C 1 - C 2 1.78684 -0.05046 146(v),135(v),142(v),129(g) 112(v),109(v),94(v) 3. BD ( 1) C 1 - C 13 1.98355 -0.53550 145(g),42(v),128(g),132(v) 117(v),131(g) 4. BD ( 1) C 1 - H 15 1.96626 -0.32747 147(v),133(v),145(v),128(g) 130(g),108(v),43(v),42(v) 5. BD ( 1) C 2 - C 3 1.97329 -0.49137 128(g),134(g),138(v),144(v) 133(g),130(v),63(v),32(v) 136(g),62(v),93(v) 6. BD ( 1) C 2 - C 7 1.97229 -0.48871 128(g),141(g),132(g),136(v) 143(v),131(v),83(v),144(g) 32(v),82(v),52(v) 7. BD ( 1) C 3 - C 4 1.98061 -0.52948 137(g),132(g),128(v),140(v) 42(v),73(v),136(g),138(g) 72(v) 8. BD ( 2) C 3 - C 4 1.77633 -0.08661 30(v),129(v),74(v),47(v) 9. BD ( 1) C 3 - H 12 1.98310 -0.35192 137(v),133(v),43(v),62(v) 134(g),132(g) 10. BD ( 1) C 4 - C 5 1.97923 -0.51869 134(g),143(v),139(g),136(v) 53(v),83(v),140(g),138(g) 82(v),52(v) 11. BD ( 1) C 4 - H 11 1.98318 -0.36600 132(v),139(v),52(v),72(v) 134(g),137(g) 12. BD ( 1) C 5 - C 6 1.97955 -0.51685 141(g),138(v),137(g),144(v) 63(v),93(v),140(g),143(g) 92(v),62(v) 13. BD ( 1) C 5 - H 10 1.98489 -0.36596 134(v),141(v),82(v),62(v) 137(g),139(g) 14. BD ( 1) C 6 - C 7 1.98079 -0.52700 139(g),133(g),128(v),140(v) 43(v),144(g),73(v),143(g) 42(v),72(v) 15. BD ( 2) C 6 - C 7 1.77193 -0.08331 30(v),129(v),74(v),47(v) 16. BD ( 1) C 6 - H 9 1.98313 -0.36273 133(v),137(v),92(v),72(v) 141(g),139(g) 17. BD ( 1) C 7 - H 8 1.98167 -0.34385 139(v),132(v),43(v),82(v) 141(g),133(g) 18. BD ( 1) C 13 - N 14 1.99531 -0.82098 130(g),107(g),34(v) 19. BD ( 2) C 13 - N 14 1.98224 -0.12753 129(v),33(v) 20. BD ( 3) C 13 - N 14 1.98202 -0.13030 131(v),128(v) 21. CR ( 1) C 1 1.99892 -9.85280 145(v),107(v),43(v),133(v) 132(v),45(v),110(v) 22. CR ( 1) C 2 1.99903 -9.87890 35(v),53(v),93(v),130(v) 134(v),141(v),136(v),131(v) 144(v) 23. CR ( 1) C 3 1.99907 -9.87200 63(v),43(v),42(v),128(v) 137(v),138(v),133(v) 24. CR ( 1) C 4 1.99909 -9.88577 53(v),73(v),132(v),140(v) 136(v),139(v) 25. CR ( 1) C 5 1.99909 -9.87534 83(v),63(v),134(v),141(v) 138(v),143(v),66(v),86(v) 26. CR ( 1) C 6 1.99910 -9.88426 93(v),73(v),133(v),140(v) 144(v),137(v) 27. CR ( 1) C 7 1.99906 -9.86739 42(v),83(v),128(v),139(v) 143(v),132(v) 28. CR ( 1) C 13 1.99944 -9.88382 32(v),117(v),128(v),34(v) 119(v),131(v) 29. CR ( 1) N 14 1.99964 -13.86980 107(v),130(v) 30. LP ( 1) C 5 1.15163 0.05115 135(v),142(v),74(g),84(v) 64(v),65(v),85(v) 31. LP ( 1) N 14 1.96959 -0.31150 107(v),130(v),111(v) 32. RY*( 1) C 1 0.00353 1.39009 33. RY*( 2) C 1 0.00264 0.83223 34. RY*( 3) C 1 0.00083 1.46993 35. RY*( 4) C 1 0.00053 1.36844 36. RY*( 5) C 1 0.00035 2.15172 37. RY*( 6) C 1 0.00015 2.32487 38. RY*( 7) C 1 0.00003 3.91005 39. RY*( 8) C 1 0.00002 2.51357 40. RY*( 9) C 1 0.00002 2.45507 41. RY*( 10) C 1 0.00001 1.99678 42. RY*( 1) C 2 0.00628 1.35530 43. RY*( 2) C 2 0.00561 1.44554 44. RY*( 3) C 2 0.00225 2.09416 45. RY*( 4) C 2 0.00041 1.42254 46. RY*( 5) C 2 0.00041 2.07873 47. RY*( 6) C 2 0.00023 0.87467 48. RY*( 7) C 2 0.00010 3.01992 49. RY*( 8) C 2 0.00010 2.52795 50. RY*( 9) C 2 0.00004 3.22633 51. RY*( 10) C 2 0.00001 3.03708 52. RY*( 1) C 3 0.00469 1.45565 53. RY*( 2) C 3 0.00235 0.94843 54. RY*( 3) C 3 0.00112 0.80205 55. RY*( 4) C 3 0.00053 2.10990 56. RY*( 5) C 3 0.00024 1.26522 57. RY*( 6) C 3 0.00009 2.58146 58. RY*( 7) C 3 0.00004 3.38529 59. RY*( 8) C 3 0.00003 1.95821 60. RY*( 9) C 3 0.00002 2.63435 61. RY*( 10) C 3 0.00001 3.08600 62. RY*( 1) C 4 0.00470 1.42121 63. RY*( 2) C 4 0.00289 0.86038 64. RY*( 3) C 4 0.00112 2.00842 65. RY*( 4) C 4 0.00038 0.96146 66. RY*( 5) C 4 0.00027 1.29245 67. RY*( 6) C 4 0.00010 2.55779 68. RY*( 7) C 4 0.00005 3.64938 69. RY*( 8) C 4 0.00001 1.86640 70. RY*( 9) C 4 0.00001 2.31233 71. RY*( 10) C 4 0.00001 3.05237 72. RY*( 1) C 5 0.00430 1.42424 73. RY*( 2) C 5 0.00258 0.84315 74. RY*( 3) C 5 0.00178 0.81721 75. RY*( 4) C 5 0.00046 2.10335 76. RY*( 5) C 5 0.00023 1.31474 77. RY*( 6) C 5 0.00009 2.53061 78. RY*( 7) C 5 0.00004 3.49010 79. RY*( 8) C 5 0.00001 2.29621 80. RY*( 9) C 5 0.00000 1.93113 81. RY*( 10) C 5 0.00001 3.23002 82. RY*( 1) C 6 0.00480 1.42235 83. RY*( 2) C 6 0.00289 0.86749 84. RY*( 3) C 6 0.00113 1.96724 85. RY*( 4) C 6 0.00033 1.01964 86. RY*( 5) C 6 0.00027 1.30125 87. RY*( 6) C 6 0.00011 2.56258 88. RY*( 7) C 6 0.00005 3.63334 89. RY*( 8) C 6 0.00001 1.85654 90. RY*( 9) C 6 0.00001 2.31669 91. RY*( 10) C 6 0.00001 3.05962 92. RY*( 1) C 7 0.00442 1.44650 93. RY*( 2) C 7 0.00224 0.99066 94. RY*( 3) C 7 0.00113 0.80508 95. RY*( 4) C 7 0.00050 2.12071 96. RY*( 5) C 7 0.00029 1.26377 97. RY*( 6) C 7 0.00009 2.58902 98. RY*( 7) C 7 0.00004 3.76266 99. RY*( 8) C 7 0.00003 1.96583 100. RY*( 9) C 7 0.00003 2.40764 101. RY*( 10) C 7 0.00001 2.98365 102. RY*( 1) H 8 0.00143 0.77559 103. RY*( 1) H 9 0.00116 0.70700 104. RY*( 1) H 10 0.00102 0.69900 105. RY*( 1) H 11 0.00119 0.70274 106. RY*( 1) H 12 0.00143 0.72736 107. RY*( 1) C 13 0.02055 0.86195 108. RY*( 2) C 13 0.00336 1.01194 109. RY*( 3) C 13 0.00226 2.59250 110. RY*( 4) C 13 0.00050 1.34136 111. RY*( 5) C 13 0.00016 4.21996 112. RY*( 6) C 13 0.00010 0.85039 113. RY*( 7) C 13 0.00002 2.91784 114. RY*( 8) C 13 0.00003 2.69920 115. RY*( 9) C 13 0.00000 1.89577 116. RY*( 10) C 13 0.00000 2.02042 117. RY*( 1) N 14 0.00217 1.95624 118. RY*( 2) N 14 0.00184 0.98275 119. RY*( 3) N 14 0.00011 1.55956 120. RY*( 4) N 14 0.00002 1.08728 121. RY*( 5) N 14 0.00000 4.08769 122. RY*( 6) N 14 0.00000 2.07778 123. RY*( 7) N 14 0.00000 2.05831 124. RY*( 8) N 14 0.00000 1.95522 125. RY*( 9) N 14 0.00000 2.20576 126. RY*( 10) N 14 0.00000 1.98834 127. RY*( 1) H 15 0.00115 0.76888 128. BD*( 1) C 1 - C 2 0.02235 0.74266 129. BD*( 2) C 1 - C 2 0.56924 0.20455 142(v),135(v),146(v),33(g) 47(g),44(g),94(v),54(v) 130. BD*( 1) C 1 - C 13 0.02156 0.77977 131. BD*( 1) C 1 - H 15 0.01571 0.63570 132. BD*( 1) C 2 - C 3 0.02175 0.71257 133. BD*( 1) C 2 - C 7 0.02389 0.71369 134. BD*( 1) C 3 - C 4 0.01361 0.76124 135. BD*( 2) C 3 - C 4 0.35333 0.19864 129(v),30(v),142(r),65(g) 54(g) 136. BD*( 1) C 3 - H 12 0.01362 0.61459 137. BD*( 1) C 4 - C 5 0.01642 0.73572 138. BD*( 1) C 4 - H 11 0.01345 0.60255 139. BD*( 1) C 5 - C 6 0.01656 0.73457 140. BD*( 1) C 5 - H 10 0.01260 0.61027 141. BD*( 1) C 6 - C 7 0.01357 0.76705 142. BD*( 2) C 6 - C 7 0.33422 0.20336 129(v),30(v),135(r),85(g) 94(g) 143. BD*( 1) C 6 - H 9 0.01347 0.60699 144. BD*( 1) C 7 - H 8 0.01361 0.63662 145. BD*( 1) C 13 - N 14 0.01092 1.05757 146. BD*( 2) C 13 - N 14 0.25560 0.29092 129(v),118(g),112(g),109(g) 123(g) 147. BD*( 3) C 13 - N 14 0.02635 0.29561 ------------------------------- Total Lewis 60.10957 ( 96.9509%) Valence non-Lewis 1.78183 ( 2.8739%) Rydberg non-Lewis 0.10860 ( 0.1752%) ------------------------------- Total unit 1 62.00000 (100.0000%) Charge unit 1 -1.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-31G(d)\C8H6N1(1-)\ANZOVINO\09-Jan-202 4\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity \\C8H6N(-1)\\-1,1\C\C,1,1.419976965\C,2,1.43107754,1,121.3446141\C,3,1 .388386975,2,122.3246408,1,180.,0\C,4,1.402492793,3,121.4308164,2,0.,0 \C,5,1.404218738,4,117.4632103,3,0.,0\C,2,1.43187708,3,115.0361408,4,0 .,0\H,7,1.088020975,2,118.1586492,3,180.,0\H,6,1.091294454,5,119.51156 75,4,180.,0\H,5,1.087898788,4,121.2635285,3,180.,0\H,4,1.091457145,3,1 18.8915101,2,180.,0\H,3,1.090347484,2,118.2090539,7,180.,0\C,1,1.39514 2438,2,124.5077084,3,180.,0\N,13,1.180548879,2,152.3130263,3,180.,0\H, 1,1.088096902,2,118.5107462,3,0.,0\\Version=ES64L-G16RevC.01\State=1-A '\HF=-363.2200595\RMSD=7.514e-09\Dipole=1.2181497,0.,2.113045\Quadrupo le=4.2078432,7.8765642,-12.0844074,0.,-11.7061269,0.\PG=CS [SG(C8H6N1) ]\\@ The archive entry for this job was punched. IF YOU GIVE EVERYONE A PIECE OF YOUR MIND, PRETTY SOON IT WILL BE ALL GONE. Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 23.1 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 9 12:17:57 2024.